いわた

すえひろ

岩田 末廣
研究テーマ: 「分子間相互作用理論とその分子クラスターへの応用」＜学歴＞ 1964/3 理学修士 東京大学化学系研究科化学専攻 (長倉三郎教授指導)1967/3 理学博士 東京大学理学系研究科化学専攻 (長倉三郎教授指導)＜職歴＞1967/4-1981/3
1972/2-1973/8
1973/9-1975/3
1979/4-1981/3
1981/4-1986/3
1986/4-1993/12
1994/1-2000/3
1994/1-1994/9
1994/4-2000/3
1997/5-1999/3
2000/4-present
2000/4-present
2000/4-2001/3
2000/11-2001/3
2001/4-2004/4
2001/4-2001/9
2002/4-2003/3
2004/5-2008/3
2004/5-2005/3
2008/4-present
2008/4-2009/3

研究員
理化学研究所
博士研究員 ロチェスター大学 (諸熊教授)
博士研究員 シカゴ大学 （フリード教授）
客員助教授 分子科学研究所
助教授
慶應義塾大学理工学部 化学科教授
慶應義塾大学理工学部 化学科教授
分子科学研究所
客員教授
慶應義塾大学理工学部 化学科センター長 分子科学研究所 計算機センター
客員教授
東京大学理学研究科化学専攻
名誉教授
分子科学研究所
名誉教授
総合研究大学院大学教授
広島大学大学院理学研究科化学専攻教授（併任） 大学評価学位授与機構
教授
大学評価学位授与機構
教授（併任） 広島大学大学院理学研究科化学専攻
客員教授
東北大学多元物質科学研究所
特任教授
広島大学大学院理学研究科
客員教授
大学評価学位授与機構
フェロー（財）豊田理化学研究所
特任教授(非常勤) 広島大学大学院理学研究科

学会および社会的活動
財団法人豊田理化学研究所 フェロー岩田末廣2009 年 8 月現在

専門分野
理論化学・量子化学・計算化学

所属学会
日本化学会， 分子科学学会、日本物理学会， Amer.Phys.Soc

受賞
日本化学会賞 2000 年 3 月

国際学会の組織委員
第三回世界理論有機化学会議(3rd WATOC)プログラム委員会委員長：1993.7（豊橋）Symposium “Computational Quantum Chemistry” in PacfiChem'95 : 1995.12 (Hawaii)
Symposium “In the Frontier of Quantum Chemistry and Chemical Reactions” 1999, May, (Atlanta)
Japan-US Information Exchange Seminar “Photoconversion and Photosynthesis: Past, Present and Perspective”
1999, Nov. (Okazaki)
IMS COE international conference “Interplay of Theories and Experiments in Structural Analysis of Molecular
Clusters” 1999 Dec. (Okazaki)
Symposium “Solvated Molecules and Ions: from Clusters to Condensed Phases” in PacfiChem2000 : 2000.Dec.
(Hawaii)

文部省，学審等の委員
日本化学会関東支部委員 (1976-1978)
日本化学会学会賞等選考委員 (1991-1992)
岡崎国立共同研究機構･分子科学研究所 運営協議会(外部委員) 人事部会委員 (1989-1993)
岡崎国立共同研究機構･分子科学研究所 理論研究系外部評価委員(1993)
学術振興会特別研究員等審査会専門委員 (1994-1995)
通産省産業技術部会・原子分子極限操作技術分科会委員 (1992-1998)
慶応義塾大学大型研究助成審査委員 (1994-2006)
東京工業大学総合情報処理センター外部評価委員 (1995-1995)
文部省科学研究費専門委員(第 1 段 物理化学) (1996-1997)
日本化学会学術賞等選考委員 (1996-1997)
東京大学物性研究所運営協議会委員 (1996-1997)
北海道大学理学研究科化学専攻 外部評価委員 (1998)
学術振興会特別研究員等審査会専門委員 (2000-2001)
山田科学財団審査員(2001−現在)
仁科記念財団選考委員(2002―2007)
林女性自然科学者研究助成基金選考委員(2002―2004)
21 世紀 COE プログラム 分野別審査･評価部会 化学･材料専門委員(2002, 2004,2007)
大学院教育改革支援プログラム委員会分野別審査部会専門委員(書面審査委員)(2006, 2007)
東北大学工学研究科･工学部外部評価委員(2006)
日本化学会学会賞等選考委員 (2006-2007)

主要研究成果
I

多電子理論の開発

関連文献番号1

分子間相互作用理論の開発

２
3
4
5
6
7
8

1 次元鎖結晶軌道法のエネルギー勾配法
電子相関計算に適した積分近似法
配置間相互作用法による分極率の直接計算法
新しい解析法による酸化数概念の検討
原子価型空軌道による多参照配置間相互作用法
Fock 空間多参照摂動理論と半経験電子理論の基礎付け
電子-空孔対法の開発

220, 219, 217, 215,
212, 203
180, 179, 176
137, 129, 119
88, 65, 59
67, 62, 56, 47
52, 6036, 31, 30, 25, 24
26, 13II分子の構造･分光・反応の量子化学

1

大気環境分子の反応と分光
OH ラジカルと大気中有機化合物の反応
二、三原子分子励起状態の精密計算実験で得にくい遷移確率の絶対値の精密計算
星間空間におけるイオン分子反応
電荷移動錯体形成による赤外吸収強度変化

207, 204, 198

分子クラスターの構造、反応、振動分光

総合報告 23, 24

1
2
3
4

電子ｰ水素結合概念の提唱
クラスター固有の新しい化学結合クラスターの構造、振動分光
クラスター内反応56

クラスターのイオン化
2 成分元素クラスターの構造

7
8
9

クラスター内電子遷移と光解離
非断熱遷移を伴うクラスター内過程
ab initio MO - Monte-Carlo シミュレーション

214, 199, 197
193, 175
195,144, 136, 130, 101
193, 192, 170, 163,
118, 117
187, 83, 81
168, 166,159, 121,
120, 116, 99
185, 174, 103, 85
185, 142, 113
190, 177, 163

2
3
4

III

IV
1
2
3

V
1
2
3

204, 201, 196, 178,
164, 110, 94, 79
125, 107, 93, 86
112, 95, 82

高い励起状態の量子化学
系統的な光電子スペクトルの解析
光電子スペクトル handbook
内殻電子の励起・イオン化と化学結合
極短波長エキシマーレーザーの探索
63nm にエキシマー発光する HeK+系の提案

105, 102, 58, 49, 40
総合報告 19, 5
73, 64, 54, 41, 37
96, 87, 76, 66

初期の研究課題(留学以前)
電荷移動(CT)型三重項の実験的発見
CT 錯体の発光スペクトル研究の先鞭
多原子分子光電子スペクトルの角度分布の理論計算
パイ電子理論による電子スペクトルの解析
有機ラジカルスペクトル解析

21, 11, 8, 7, 6, 5, 4
27
38, 32, 23, 19, 12, 10

岩田論文リスト
原著論文
221 Deuteration effects on the enthalpy and entropy changes in encapsulation of the methyl-containing guest
220
219
218
217
216
215
214
213

molecules in molecular cages: Importance of increase of the internal rotation barrier, Suehiro Iwata,
Takaharu Haino, 豊田理研研究報告, (2009) 63-77
Absolutely Local Excited Orbitals in the Higher Order Perturbation Expansion for MolecularInteraction, Suehiro Iwata, J. Phys. Chem. B. 112 (2008) 16104-16109
Perturbation expansion theory corrected from basis set superposition error II. Charge-transfer, paircorrelation and dispersion terms. Suehiro Iwata and Takeshi Nagata, Theor. Chem. Acc. 117 (2007) 137147
Theoretical studies of group 1 metal complexes with hydrogen fluoride, M(HF)n, M=Li, Na, and K: A
new type of electrides, Suehiro Iwata, J. Phys. Chem. A, 111 (2007) 7499-7503
The Single Excitation Perturbation Expansion Theory Based on the Locally Projected MolecularOrbitals for Molecular Interaction: Comparison with the Counterpoise Corrected Energy. Suehiro
Iwata, Chem. Phys. Letters, 431 (2006) 204-209
Franck–Condon factors based on anharmonic vibrational wave functions of polyatomic molecules.
Valerie Rodriguez-Garcia,1 Kiyoshi Yagi, Kimihiko Hirao, Suehiro Iwata,and So Hirata, J. Chem. Phys.
125 (2006) 014109-1 - 014109-9
Locally projected molecular orbital theory for molecular interaction with a high-spin open shellmolecule, Suehiro Iwata, J. Theor. Comp. Chem. 5 (2006) 819-833
Theoretical study of photoabsorption cross section of water cluster anions: The size and isomer
dependences, Suehiro Iwata and Feiwu Chen, J. Electron Spectrosc. Relat. Phenom. 142 (2005)
277-281
Noble gas clusters doped with a metal ion I. Ab initio studies of Na+Arn, Takeshi Nagata, Mutsumi

Aoyagi, and Suehiro Iwata, J. Phys. Chem. 108 (2004) 683-690

212 Perturbation expansion theory corrected from basis set superposition error I. Locally projected
excited orbitals and single excitations. Takeshi Nagata and Suehiro Iwata, J. Chem. Phys. 120(2004) 3555-3563
211 Theoretical studies on the molecular dependence of bond dissociation after core excitations II:
CH3CO(CH2)nCN, n=0-3, Osamu Takahashi, Masanori Joyabu, Masaki Mitani, Ko Saito andSuehiro Iwata, J. Comp. Chem. 24 (2003) 1329-1335
210 A theoretical study of Si4H2 cluster with ab initio and density functional methods, Wen-Ning Wang,
Hai-Rong Tang, Kang-Nian Fan, Suehiro Iwata, J. Chem. Phys. 114 (2001) 1278-1285

209 Theoretical molecular Auger spectra with electron population analysis. Masaki Mitani, Osamu

Takahashi, Ko Saito and Suehiro Iwata, J. Electron Spectrosc. Relat. Phenom. 128 (2003)103-117

208 Electronic spectra and structures of solvated NH4 radicals, NH4(NH3)n ( n=1 – 8). Shinji Nonose,
Tomokazu Taguchi, Fenwu Chen, Suehiro Iwata, Kiyokazu Fuke, J. Phys. Chem. A106
(2002)5242-5248
207 Theoretical study on the weakly-bound complexes in the reactions of hydroxyl radical withsaturated hydrocarbons (methane, ethane and propane). Tomohiro Hashimoto, Suehiro Iwata, J.
Phys. Chem. A106 (2002) 2652-2658
206 A new time-independent perturbation theory for the multireference problem. Fenwu Chen, E.R.
Davidson Suehiro Iwata, Int. J. Quantum Chem. 86 (2002) 256-264
205 Theoretical studies on the molecular dependence of the bond dissociation after the core excitations:
CH3OCO(CH2)nCN, n=0,1,2. Osamu TAKAHASHI, Masaki MITANI, Masanori JOYABU, Ko
SAITO and Suehiro IWATA, J. Electron Spectrosc. Relat. Phenom. 120 (2001)137-148
204 Accurate evaluation of Einstein’s A and B coefficients of rovibrational transitions for carbon
monoxide: Spectral simulation of ∆v=2 rovibrational transitions in the solar atmosphere observed
by a satellite, Kazutoshi Okada and Suehiro Iwata, J. Quantitative Spectroscopy and Radiative
Transfer, 72 (2002) 813-825

203 Basis set superposition error free self-consistent field method for molecular interaction in multi-

component systems: Projection operator formalism, T. Nagata, O. Takahashi, K. Saito and S. Iwata,J. Chem. Phys. 115 (2001) 3553-3560

202 Mechanism of ion desorption reaction of PMMA thin film induced by core excitation, E. O. Sako,

Y. Kanameda, E. Ikenaga, M. Mitani, O. Takahashi, K. Saito, S. Iwata, S. Wada, T. Sekitani and K.
Tanaka, J. Electron Spectrosc. Relat. Phenom. 114-116 (2001) 591-596.

201 Spectral density calculation by using the Chebyshev expansion, Tsutomu Ikegami and Suehiro
Iwata, J. Comp. Chem. 23 (2002 ) 310-318

200 Theoretical study of multidimensional proton tunneling in the excited state of tropolone, Marek J.
Wojcik, Hiroki Nakamura, Suehiro Iwata, Wiktor Tatara, J. Chem. Phys. 112 (2000) 6322-6328

199 The electron-hydrogen bonds and the OH harmonic frequency shifts in water cluster complexes
with a group 1 metal atom, M(H2O)n (M=Li and Na), Takeshi Tsurusawa and Suehiro Iwata, J.
Chem. Phys.,112 (2000). 5705-5710
198 Ab initio MO study of A, D and third 2Π states of CO+, Kazutoshi Okada and Suehiro Iwata, J.
Elect. Spectr Related Phenom. 108 (2000) 225-234
197 Theoretical studies of the water cluster anions containing the OH{e}HO structure: energies andharmonic frequencies, Takeshi Tsurusawa and Suehiro Iwata, Chem. Phys. Letters, 315 (2000)
433-440

196 Accurate potential energy and transition dipole moment curves of several electronic states of CO+,Kazutoshi Okada and Suehiro Iwata, J.Chem.Phys. 112 (2000) 1804-1808

195 Theoretical study of vibrational spectra for Cl-(H2O): Temperature dependence and the infulencedof Arn (n=1-3), Katsuhiko Satoh and Suehiro Iwata, Chem.Phys.Letters, 312 (1999) 522-529

194 Electronic Isomers in [(CO2)nROH]- cluster anions. II. Ab initio calculations, Morihisa Saeki,
Tatsuya Tsukuda, Suehiro Iwata and Takashi Nagata, J.Chem.Phys. 111 (1999) 6333-6343

193 Theoretical studies of structures and ionization threshold energies of water cluster complexes with a
192
191
190

189

group 1 metal, M(H2O)n (M=Li and Na), Takeshi Tsurusawa and Suehiro Iwata, J.Phys.Chem. A
103 (1999) 6134-6141
Theoretical studies of [Si4NO]- with ab initio MO and DFT methods, Wen-Ning Wang, Hai-Rong
Tang, Kang-Nian Fan and Suehiro Iwata, Chem.Phys.Letters, 310 (1999) 313-322
On connection between the reference interaction site model integral equation theory and the partial
wave expansion of molecular Orstein-Zernike equation, Seiichiro Tenno and Suehiro Iwata,
J.Chem.Phys. 111 (1999) 4865-4868
Structures and photoelectron spectroscopies of Si2C2- studied with ab initio multicanonical Monte
Carlo simulation, Pradipta Bandyopadhyay, Seiichiro Ten-no and Suehiro Iwata,
J.Phys.Chem.A103 (1999) 6442-6447
Size-extensive calculations of static structure factors from the coupled cluster singles and doubles
model, Noboru Watanabe, Seiichiro Ten-no, Sourav Pal, Suehiro Iwata and Yasuo Udagawa,J.Chem.Phys. 111 (1999) 827-832

188 The heat of formation of the SiF2++ dication: A theoretical prediction, Jan Hrusak, Zdenek Herman
187

186

185
184
183

and Suehiro Iwata, Int.J.Mass Spectr. 192 (1999) 165-171
Theoretical study on spectroscopic properties of positive, neutral and negative species of BCl2 andAlCl2: The stability of the neative species, Kyoung K.Baeck, Heechol Choi and Suehiro Iwata,
J.Phys.Chem. A 103 (1999) 6772-6777
Investigation of the potential energy surfaces for the ground X1A1 and excited C 1B2 electronic
states of SO2, Petr Nachtigall, Jan Hrusak, Ota Bludsky and Suehiro Iwata, Chem.Phys.Letters, 303(1999) 441-1446
Photodissociation dynamics of argon cluster ions, Tsutomu Ikegami and Suehiro Iwata,,
J.Chem.Phys. 110 (1999) 8492-8500
Ab initio MO studies of van der Waals molecule (N2)2: Potential energy surface and internalmotion, Akira Wada, Hideto Kanamori and Suehiro Iwata, J.Phys.Chem. 109 (1998) 9434-9438
Theoretical studies of internal methyl rotations in m-xylene: Comparison of Franck-Condon factors

182
181
180
179

with the experimental spectra, Tadayoshi Suzuki, Tsutomu Ikegami, Masaaki Fujii and Suehiro
Iwata, J.Molec.Struc.(THEOCHEM), 461-462 (1999) 79-90
Generalization of the coupled-cluster response theory to multireference expansion spaces: anapplication of the coupled-cluster singles and doubles effective Hamiltonian, Seiichiro Ten-no,
Suehiro Iwata, Sourav Pal and Debashis Mukherjee, Theor. Chem. Accounts, 102 (1999) 252
Model study of H-bonded ROH...(NH3)5 clusters: a search for possible ground state proton transfer
species, Michail V. Vener and Suehiro Iwata, Chem.Phys.Letters, 292 (1998) 87-91
Ab initio Hartree-Fock and Density Functional Studies on the Structures and Vibrations of an Inite
Hydrogen Fluoride Polymer, So Hirata and Suehiro Iwata, J.Phys.Chem. 102 (1998) 8426-8436
Analytical energy gradients in second-order Moller-Plesset perturbation theory for extended
systems, So Hirata, Suehiro Iwata, J.Chem.Phys. 109 (1998) 4147-4155

178 A theoretical study of the electronic structure and spectroscopic properties of the low-lying
177
176
175
174
173
172
171
170

electronic states of the molecule AlSi, Fernando R. Ornellas and Suehiro Iwata, Chem.Phys. 232(1998) 95-110
Ab initio Monte Carlo simulation using multicanonical algorithm: temperature dependence of theaverage structure of water dimmer, Pradipta Bandyopadhyay, Seiichiro Ten-no and Suehiro Iwata,Mol. Phys. 96 (1999) 349-358
Analytical second derivatives in ab initio Hartree-Fock crystal orbital theory of polymers, So
Hirata, Suehiro Iwata, J.Molec.Structure (THEOCHEM), 451 (1998) 121 - 134
Dipole-bound and interior electrons in water dimer and trimer anions: ab initio MO studies, Takeshi
Tsurusawa and Suehiro Iwata, Chem.Phys. Letters 287 (1998) 553-562
Theoretical assignment of the photo-dissociation excitation spectra of the Mg+ ion complexes withwater clusters: Multi-reference CI studies, Hidekazu Watanabe and Suehiro Iwata, J.Chem.Phys.
108 (1998) 10078-10083
Variety of [Fe, N, O] isomers. A theoretical study, Andreas Fiedler and Suehiro Iwata, J.Phys.Chem.
102 (1998) 3618-3624
Ab initio MO and density functional studies on the vibrational spectra of 1,4-benzoquinone, and its
anion and dianion. Chang-Guo Zhan and Suehiro Iwata, Chem.Phys. 230 (1998) 45-56
Density functional crystal orbital study on the normal vibrations and phonon dispersion curves of
all-trans polyethylene, Soh Hirata and Suehiro Iwata, J.Chem.Phys. 108 (1998) 7901-7908
Intracluster Reaction Dynamics of Ar4+., Tsutomu Ikegami and Suehiro Iwata,,``The Transition
State, Theoretical Approach'', Ed. by Fueno, Kodansha, Tokyo (1999) 115-128

169 Static structure factor and electron correlation effects studied by inelastic x-ray scattering
168

167

166
165
164
163

162

spectroscopy, Noboru Watanabe, Hisashi Hayashi, Yasuo Udagawa, Seiichiro Ten-no and Suehiro
Iwata, J. Chem. Phys. 108 (1998) 4545-4553
Geometric and electronic structures of silicon-sodium binary clusters. II., Photoelectron
spectroscopy of SinNam- cluster anions, Reiko Kishi, Hiroshi Kawamata, Yuichi Negishi, Suehiro
Iwata, Atsushi Nakajima and Koji Kaya, J. Chem. Phys. 107 (1997) 10029-10043
Photoabsorption and photofragmentation studies of acetyloxy iodide anion CH3CO2I-, Morihisa
Saeki, Lei Zhu, Tatsuya Tsukuda, Suehiro Iwata and Takashi Nagata, Chem.Phys.Letters, 280(1997) 343-352
Ab initio studies on the structures, vertical electron detachment energies and stabilities of CnP-,
Chang-Guo Zhan and Suehiro Iwata, J. Chem. Phys. 107 (1997) 7323-7330
Local hard - soft acid base principle: a critical study, Sailaja Krishnmurty, Ram Kinkar Roy,
Rajappan Vertrivel, Suehiro Iwata and Sourav Pal, J.Phys.Chem. 101 (1997) 7253 - 7257
A theoretical study of the electronic structure and spectroscopic properties of the low-lying
electronic states of the molecule SiB, Fernando R Ornellas and Suehiro Iwata, J.Chem.Phys. 107(1997) 6782-6794
Theoretical prediction of inttracluster reactions of B+(H2O)2 and B+(H2O)3: Hybrid procedure of abinitio MO calculations and Monte Carlo samplings., Hidekazu Watanabe, Toshio Asada and Suehiro
Iwata, Bull. Chem. Soc. Jpn, 70 (1997) 2619-2629
Reaction of negatively-charged clusters of carbon dioxide with CH3I: Formation of novel molecularanion CH3CO2I, Tatsuya Tsukuda, Morihisa Saeki, Suehiro Iwata and Takeshi Nagata,

161
160
159
158
157
156
155
154
153
152
151

J.Phys.Chem. A 101 (1997) 5103-5110
Ab initio study of the isomers: HNNSi, HSiNN, and HNSiN, Fernando R. Ornellas and Suehiro
Iwata, Bull.Chem.Soc.Jpn, 70 (1997) 2057-2062
Ab initio MO studies of Si4NO+ cluster, Wen-Ning Wang, Kang-Nian Fan and Suehiro Iwata,
Chem.Phys.Letters, 273 (1997) 337-344
Geometric and electronic structures of silicon-sodium binary clusters. I. Ionization energy of
SinNam, Reiko Kishi, Suehiro Iwata, Atsushi Nakajima and Koji Kaya, J.Chem.Phys. 107 (1997)
3056-3070
Ab initio MO studies of neutral and anionic SiCn clusters (n=2 - 5), Motoki Gomei, Reiko Kishi,
Atsushi Nakajima, Suehiro Iwata and Koji Kaya, J. Chem. Phys. 107 (1997) 10051-10061
Potential energy surfaces of the ground and low-lying states of HCCS and NCS: CASSCF, MRCI
and CCSD(T) studies, Yumin Li and Suehiro Iwata, Chem.Phys.Letters, 273 (1997) 91-97
Theoretical study of cyclic radicals NOx (x=2 - 6), Yumin Li and Suehiro Iwata, Chem. Phys. 219(1997) 209-219
Density functional crystal orbital study on the normal vibrations of polyacetylenes andpolymethyineimine, So Hirata and Suehiro Iwata, J.Chem.Phys. 107 (1997) 10075-10084
Portrait of diatomic FeN. A theoretical study. Andreas Fiedler and Suehiro Iwata, Chem. Phys.
Letters, 271 (1997) 143-151
Ab initio study of photochemical reactions of ammonia dimer systems. Jong Keun Park andSuehiro Iwata, J. Phys. Chem. A101 (1997) 3613-3618
The ground state (1A1 and the lowest triplet state (3B2) of the phenyl C6H5+ revisited., Jan Hrusak,
Detlef Schroder and Suehiro Iwata, J. Chem. Phys. 106 (1997) 7541-7549
Comparative ab initio and hybrid DFT studies relevant to an experimental investigation of neutral
and cationic [Si, P, H2] isomers, Jan Hrusak, Detlef Schroder, Helmut Schwarz and Suehiro Iwata,
Bull. Chem. Soc. Jpn. 70 (1997) 777-787

150 Quadratic Configuration Interaction versus Coupled Cluster Theory: Importance of Orbital
149
148
147
146
145
144

Relaxation Phenomena in CuH and CuF, Jan Hrusak, Seiichiro Ten-no and Suehiro Iwata, J. Chem.
Phys. 106 (1997) 7185-7192
The vibrational spectrum of H2O2+ radical cation: An illustration of symmetry breaking, Jan Hrusak
and Suehiro Iwata, J. Chem. Phys. 106 (1997) 4877-4888
Diazasilene (SiNN): Is there a conflict between experiment and theory? Fernando R. Ornellas,
Leonardo T. Ueno and Suehiro Iwata, J. Chem. Phys 106 (1997) 151-157
Theoretical studies of cyclic isomers of HNOx (x= 2 - 6), Yumin Li and Suehiro Iwata, Bull. Chem.
Soc. Jpn, 70 (1997) 79-88
Resonance Raman and FTIR spectra of isotope-labeled reduced 1,4-benzoquinone and its
protonated forms in solution, Xiaojie Zhao, Hiroshi Imahori, Chang-Guo Zhan, Yoshiteru Sakata,
Suehiro Iwata and Teizo Kitagawa, J. Phys. Chem. A101 (1997) 266-631
Ab initio studies on the structures, vertical electron detachment energies and fragmentation energies
of CnB- clusters, Chang-Guo Zhan and Suehiro Iwata, J. Phys. Chem. A101 (1997) 591-596
Molecular orbital studies of the structures and reactions of a singly charged calcium ion with water
clusters, Ca+(H2O)n, Hidekazu Watanabe and Suehiro Iwata, J. Phys.Chem. A101 (1997) 487-496

143 Theoretical prediction of the 31P NMR chemical shift pf the hexa-coordinate phosphorus
intermediate for the phosphoryl ester exchange and N -> O migration reactions ofdimethyloxyphosphoryl-threonin, Chang-Guo Zhan and Suehiro Iwata, Chem. Letters (1997) 3-4
142 Size dependence of the photoabsorption spectra of Arn+, n = 4 - 25: a solvation effect on the Ar3+
chromophore, Tsutomu Ikegami and Suehiro Iwata, J.Chem.Phys. 105 (1996) 10734 - 10740

141 Structures and energetics of new nitrogen and silicon molecules: an ab initio studies of Si2N2,

Fernando R. Ornellas and Suehiro Iwata, J. Phys. Chem. 100 (1996) 16155-16161
140 Hybrid procedure of ab initio molecular orbital calculation and Monte Carlo simulation forstudying the intracluster reactions: Applications to Mg+(H2O)n (n=1 - 4), Toshio Asada and Suehiro
Iwata, Chem.Phys. Letters, 260 (1996) 1-6

139 Photoelectron spectroscopy of silicon-fluorine binary cluster anions (SinFm), Hiroshi Kawamata,Yuichi Negishi, Reiko Kishi, Suehiro Iwata, Atsushi Nakajima and Koji Kaya, J.Chem.Phys. 105
5369-5378 (1996)
138 Ab initio studies of silicon and nitrogen clusters: Cyclic or linear Si2N? Fernando R. Ornellas andSuehiro Iwata, J.Phys.Chem. 100 (1996) 10919-10927
137 On approximating electron repulsion integrals with linear combination of atomic-electron
distribution, Seiichiro Ten-no and Suehiro Iwata, Int. J. Quant. Chem. 60, S30 (1996) 1319 - 1324
136 Does the proton transfer reaction take place in the ground state of phenol-(H2O)4 cluster, Hidekazu
Watanabe and Suehiro Iwata, Int. J. Quant. Chem. 60, S30 (1996) 1607-1613

135 Electronic and geometrical structures of silicon-M binary clusters (M= C and Na,, Reiko Kishi,
134
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Atsushi Nakajima, Suehiro Iwata and Koji Kaya, "Structures and Dynamics of Clusters", Ed. by
T.Kondow, K.Kaya, A.Terasaki, Universal Academy Press, Tokyo, (1996) 607-612
Theoretical studies of molecular spectroscopies of some small clusters, Suehiro Iwata and Hidekazu
Watanabe, "Structures and Dynamics of Clusters", Ed. by T.Kondow, K.Kaya, A.Terasaki,
Universal Academy Press, Tokyo, (1996) 209-218
Electron-correlation effects on geometrical and electronic structures of SinNa clusters, Reiko Kishi,
Atsushi Nakajima, Suehiro Iwata and Koji Kaya, Surface Review and Letters, 3 (1996) 365-369
Photoelectron spectroscopy of binary metal cluster anions containing sulfur atom, Atsushi
Nakajima, Tetsuya Taguwa, N. Nakao, K. Hoshino, Suehiro Iwata and Koji Kaya,
Surface Review and Letters, 3 (1996) 417-421
Photoelectron spectroscopy of silicon-carbon cluster anions, Atsushi Nakajima, Tetsuya Taguwa, N.
Nakao, Motoki Gomei, Reiko Kishi, Suehiro Iwata and Koji Kaya Surface Review and Letters, 3(1996) 411-415
Theoretical studies of geometric structures of phenol-water clusters and their infra-red absorption
spectra in the O-H stretching region, Hidekazu Watanabe and Suehiro Iwata, J.Chem.Phys. 105(1996) 420-431
Multi-configuration self-consistent field procedure employing linear combination of atomicelectron distributions, Seiichiro Ten-no and Suehiro Iwata, J. Chem. Phys. 105 (1996) 3604-3609
Ab initio studies on the structures, vertical electron detachment energies and fragmentation energies
of CnN- clusters, Chang-Guo Zhan and Suehiro Iwata, J.Chem.Phys. 104 (1996) 9058-9064
Theoretical studies of carbon doped small silicon clusters: Electron affinities of SinC (n=2 - 5),
Reiko Kishi, Motoki Gomei, Atsushi Nakajima, Suehiro Iwata and Koji Kaya, J.Chem.Phys., 104(1996) 8593-8604
Theoretical studies of boron - water cluster ions B+(H2O)n and aluminium - water clusters Al+(H2O)n: Isomers and intra-cluster reactions. Hidekazu Watanabe and Suehiro Iwata, J.Phys.Chem.
100 (1996) 3377-3388
Theoretical studies of the chemical processes of producing methylamine and methanol in theinterstellar space, Yoko Sonoda and Suehiro Iwata, Bull.Chem.Soc.Japan, 69 (1996) 575-579
Theoretical studies of the ground and low-lying excited electronic states of the early transition
metal dihydrides with state averaged MC SCF method, T. Shyunmei Fujii and Suehiro Iwata,
Chem. Phys. Letters, 251 (1996) 150-156
Ab initio studies on structures of the hexa-coordinate phosphorus intermediate for the phosphoryl
ester exchange and migration reactions of dimethyloxyphosphoryl-threonine, Chang-Guo Zhan andSuehiro Iwata, Chem.Phys.Letters, 247 (1995) 401-407
Theoretical studies of the internal rotation of the methyl group in o-, m-, and p-fluorotoluenes andtheir cations, Yoko Sonoda and Suehiro Iwata, Chem.Phys.Letters, 243 (1995) 176-182
Photoelectron spectroscopy of silicon-carbon cluster anions (SinCm-), Atsushi Nakajima, Tetsuya
Taguwa, Kojiro Nakao, Motoki Gomei, Rriko Kishi, Suehiro Iwata and Koji Kaya, J. Chem. Phys.
103 (1995) 2050 – 2057
Electronic properties of silicon - M binary clusters (M = C and Na), Atsushi Nakajima, K. Nakao,
Motoki Gomei, Reiko Kishi, Suehiro Iwata and Koji Kaya, Mat. Res. Soc. Sym. Proc. 358 (1995)
61 -66
Three-center expansion of electron repulsion integrals with linear combination of atomic electron
distribution, Seiichiro Ten-no and Suehiro Iwata, Chem.Phys.Letters, 240 (1995) 578 - 584

118 Molecular orbital studies of the structures and reactions of singly charged magnesium ion withwater clusters, Mg+(H2O)n. Hidekazu Watanabe, Suehiro Iwata, Kenro Hashimoto, Fuminori
Misaizu and Kiyokazu Fuke, J.Am.Chem.Soc. 117 (1995) 755-763
117 Reactions of Singly Charged Alkaline-Earth Metal Ions with Water Clusters: Charateristic Size
Distribution of Product Ions. Masaomi Sanekata, Fuminori Misaizu, Kiyokazu Fuke, Suehiro Iwata,
Kenrou Hashimoto, J.Am.Chem.Soc. 117 (1995) 747-754
116 Photoelectron spectroscopy of AlnS1- clusters (n=1 - 9), Atsushi Nakajima, Tetsuya Taguwa, Kojiro
Nakao, Kuniyoshi Hoshino, Suehiro Iwata and Koji Kaya, J.Chem.Phys. 102 (1995) 660-665
115 Ab Initio Studies on the Structures and Vertical electron Detachment Energies of Copper-Water
negative ion Clusters Cu-(H2O)n and CuOH-(H2O)n-1. Chang-Guo Zhan and Suehiro Iwata,
Chem.Phys.Letts. 232 (1995) 72-78

114 Photoionization electronic spectroscopy of AlNa, Atsushi Nakajima, Kuniyoshi Hoshino, Katsura
113
112

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108
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106

Watanabe, Yuji Konishi, Tsutomu Konishi, Suehiro Iwata and Koji Kaya, Chem.Phys.Letters, 222(1994) 353-357
Theoretical studies on the non-adiabatic photodissociation process of argon cluster ions Ar7+,
Tsutomu Ikegami and Suehiro Iwata, Int.J.Quantum.Chem. Symp. 28 (1994) 529-539
Theoretical studies of ammonia-halogen and methylamine-halogen complexes: Geometries,
harmonic vibrational frequencies and their infrared intensities, and excited states of ammoniachlorine monofluoride complex, Takao Kobayashi, Hidenori Matsuzawa, Suehiro Iwata,
Bull.Chem.Soc.Jpn, 67 (1994) 3172-3178
Photoelectron spectroscopy of AlS- diatomic anion, Atsushi Nakajima, Tetsuya Taguwa, Kojiro
Nakao, Kuniyoshi Hoshino, Suehiro Iwata and Koji Kaya, Chem.Lett., (1994) 1525-1528
Potential Energy Surfaces of Some Low-Lying States of Fluoroformyl Radical FCO. Shinkoh
Nanbu, Masahiro Gomyo and Suehiro Iwata, Chem.Phys. 184 (1994) 97-106
Photodissociation study on Mg+(H2O)n, n=1 - 5: Electronic structure and photoinduced intracluster
reaction, Fuminori Misaizu, Masaomi Sanekata, Kiyokazu Fuke and Suehiro Iwata, J.Chem.Phys.,
100 (1994) 1161-1170
Theoretical Study of Silicon-Sodium Binary Clusters: Geometrical and Electronic Structures of
SinNa (n=1,7), Reiko Kishi, Atsushi Nakajima, Suehiro Iwata and Koji Kaya, Chem.Phys.Letters,
224 (1994) 200-206
Molecular orbital study of the ion-molecule reactions producing the hydrocarbons in interstellar
space, Yoko Sonoda, Suehiro Iwata and Yoshihiro Osamura, Bull.Chem. Soc. Jpn., 66 (1993) 33453351
Theoretical studies of the aluminum-water clusters Al(H2O)n and their ions [Al(H2O)n]+. Hidekazu
Watanabe, Masaharu Aoki, Suehiro Iwata, Bull.Chem.Soc.Japan, 66 (1993) 3245-3252

105 Theoretical Assignment of the vibronic bands in the photoelectron spectra of N2 below 30 eV.
Miyabi Hiyama and Suehiro Iwata, Chem.Phys.Letters, 211 (1993) 319-327

104 Electronic structure and reactivity of Mg+(H2O)n cluster ions. Kiyohiko Fuke, Fuminori Misaizu,
Masaomi Sanekata, Keizo Tsukamoto and Suehiro Iwata, Z.Phys. D, 26 (1993) 180-183

103 The Photodissociation dynamics of Ar3+. Tsutomu Ikegami, Tamotsu Kondow and Suehiro Iwata,
102
101
100

99

J.Chem.Phys. 99 (1993) 3588-3596
Assignment of the Photoelectron Spectrum of HCl above 20 eV. Miyabi Hiyama and Suehiro
Iwata, Chem.Phys.Letters, 210 (1993) 187-192
The geometric and electronic structures of Arn+ ( n = 3 - 27). Tsutomu Ikegami, Tamotsu Kondow
and Suehiro Iwata , J.Chem.Phys. 98 (1993) 3038-3048
Photodissociation of size-selected Mg+(H2O)n ions for n = 1 and 2. Fuminori Misaizu, Masaomi
Sanekata, Keizo Tsukamoto, Kiyohiko Fuke and Suehiro Iwata, J.Phys.Chem. 96 (1992) 82598264
Theoretical study of Aluminum-Sodium bimetallic cluseters. I: Geometarical and electronic
structures of AlnNa ( n=1 - 4 ), Hidenori Matsuzawa, Toshiyuki Hanawa, Kazunori Suzuki and
Suehiro Iwata, Bull.Chem.Soc.Jpn. 65 (1992) 2578-2588

98 Electronic spectra of p-dicyanobenzene (p-DCNB), p-DCNB-H2O complex, and p-DCNB dimer in

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93

a supersonic jet. Keiko Fujita, Takashige Fujiwara, Kentaro Matsunaga, Fuminobu Ono, Atsushi
Nakajima, Hironao Watanabe, Tomohisa Koguchi, Isamu Suzuka, Hidenori Matsuzawa, Suehiro
Iwata and Koji Kaya, J.Phys.Chem. 96 (1992) 10693-10697
Theoretical studies of new radicals SiNNH and SiCOH. Kangnian Fan and Suehiro Iwata,
Chem.Phys.Letters, 195 (1992) 475-481
The excimer emission spectra and the interaction potential energy of the ground and excited statesof He and alkali-metal ion systems. Miyabi Hiyama, Shinkoh Nanbu and Suehiro Iwata,
Chem.Phys.Letters, 192 (1992) 443-450
Ab initio study of the infrared absorption bands and their intensities for ethylene-halogen andamine-halogen complexes. Hidenori Matsuzawa and Suehiro Iwata, Chem. Phys. 163 (1992) 297305
Theoretical study of the photodissociation cross sections and the photodissociation dynamics of
HOCl. Shinkoh Nanbu and Suehiro Iwata, J. Phys. Chem., 96 (1992) 2103-2111
Ab initio Study of the Potential Energy Surfaces for the Radiative Association Reaction C+ + H2 ->CH2+ + hν. Agee Ozeki and Suehiro Iwata, "Chemistry and Spectroscopy in Interstellar

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87
86

Molecules", Ed.by D.K.Bohme, E.Herbst, N.Kaifu and S.Saito, University of Tokyo Press, Tokyo.
(1992) 179-181,
Theoretical study of the three isomers of the SiNO radical. Kangnian Fan and Suehiro Iwata,
Chem.Phys.Letters, 189 (1992) 401-407
Ab initio studies of the low-lying states of BeO. Jun Irisawa and Suehiro Iwata, Theor.chim.Acta,
81 (1992) 223-235
Optogalvanic spectrum of the CO L' 1Π - B1Σ +(ν-0) band and electronic structure of the L' 1Π
state. Sigeyuki Sekine, Suehiro Iwata and Chiaki Hirose, Chem.Phys.Letters, 180 (1991) 173-178
Correlation of Electron Density and Spin-Exchange interaction in Dimeric Copper(II) Formates
Acetates and Silanecarboxylates. Michinari Yamanaka, Hidehiro Uekusa, Shigeru Ohba, Yoshihiko
Saito, Suehiro Iwata, Michinobu Kato, Tadashi Tokii, Yoneichiro Muto and Omar W.Steward, Acta
Cryst. B47 (1991) 344-355
Ab initio calculations of the dipole moment and frequency-dependent polarizability for siliconmonoxide and its anion. Toshihiro Inoue and Suehiro Iwata J.Molec.Struc. (THEOCHEM), 243(1991) 147-162
Theoretical studies of vacuum ultraviolet emission spectra of NeLi+ and ArLi+. Suehiro Iwata,
Shinkoh Nanbu and Hideki Kitajima, J. Chem. Phys. 94 (1991) 3707-3714
An MCSCF study of the low-lying states of C2H+. Kenro Hashimoto, Suehiro Iwata, Yoshihiro

Osamura, Chem. Phys. Letters,174 (1990) 649-654
85 Photodissociation of Ar3+ cluster ion. Takashi Nagata, Jun Hirokawa, Tsutomu Ikegami, Tamotsu
Kondow and Suehiro Iwata, Chem. Phys. Letters, 171 (1990) 433-438
84 Method of frequency-dependent hyperpolarizability calculation from large-scale CI matrices.
Toshihiro Inoue and Suehiro Iwata, Chem. Phys. letters, 167 (1990) 566-570

83 Molecular orbital study on the mechanism of oxidation of a beryllium atom in acidic solution,
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Kenro Hashimoto, Nobuyuki Yoda, Yoshihiro Osamura and Suehiro Iwata, J. Amer. Chem. Soc.,
112 (1990) 7189-7196
Induced infrared absorption bands of ethylene adsorbed on mordenites: Experimental andtheoretical studies of electron-donor-acceptor interactions. Hidenori Matsuzawa, Hiroshi
Yamashita, Mastoki Ito and Suehiro Iwata, Chem. Phys., 147 (1990) 77-83
Ab initio self-consistent-field molecular orbital study on the hydration of three oxidation states ofberyllium in aqueous solution. Kenro Hashimoto and Suehiro Iwata, J. Phys. Chem., 93 (1989)
2165-2169
Second-order Jahn-Teller effect of cyclobutadiene in low-lying states. An MCSCF study. Kensuke
Nakamura, Yoshihiro Osamura and Suehiro Iwata, Chem. Phys., 136 (1989) 67-77
Theoretical study of the photoabsorption cross sections of HOCl and HOF. Shinkoh Nambu, Kazuto
Nakata and Suehiro Iwata, Chem. Phys., 135 (1989) 75-83
A theoretical study of the photodissociation of acetylene in its lowest excited singlet state.,
Yoshihiro Osamura, Fujiko Mitsuhashi and Suehiro Iwata, Chem. Phys. Letters, 164 (1989) 205-

209
77 Promotion of the proton transfer reaction by the intermolecular stretching mode: Application of thetwo-dimensional finite element method to the nuclear Schrodinger equation. Nobuyuki Sato andSuehiro Iwata, J. Chem. Phys., 89 (1988) 2932 - 2937
76 Theoretical emission spectra of NeAl+ and ArAl+ in the vacuum ultraviolet region. Nobuyuki Sato,
Sinko Nanbu and Suehiro Iwata, Chem. Phys. Letters 146 (1988) 275-279

75 Application of the higher order finite element method to one-dimensional Schrodinger equation.
Toshiyasu Kimura, Nobuyuki Sato and Suehiro Iwata, J. Comput. Chem.,9 (1988) 827-835

74 Application of finite element-method to the two-dimensional Schrodinger equation., Nobuyuki Satoand Suehiro Iwata, J. Comput. Chem., 9 (1988) 222-231

73 The high-resolution photoabsorption spectra of PH3, PF3, PCl3 and PBr3 in the XUV region., Eiji
Ishiguro, Suehiro Iwata, Akira Mikuni, Yoshio Suzuki, Hideto Kanamori and Taizo Sasaki, J. Phys.
B., 20 (1987) 4725-4739
72 Theoretical study of hydrated Be2+ ions. Kenro Hashimoto, Nobuyuku Yoda and Suehiro Iwata,
Chem. Phys., 116 (1987) 193-202

71 Ab initio study of structure and stability of beryllium compounds. Kenro Hashimoto, Yoshihiro
Osamura and Suehiro Iwata, J. Molec. Struct. THEOCHEM, 152 (1987) 101-117

70 Basis-set dependence of theoretical deformation density in NO2-, Tomoaki Kikkawa, Shigeru Ohba,
Yoshihiro Saito, Shinichi Kamata and Suehiro Iwata, Acta Cryst., B43 (1987) 83-85

69 水素で橋かけしたべリリウム化合物の構造に関する理論的研究,Kenro Hashimoto, Yoshihiro
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Osamura and Suehiro Iwata, 日本化学会誌, (1986) 1377-1383
非経験的分子軌道法による原子の酸化状態の研究, Keiko Takano, Hruo Hosoya and Suehiro
Iwata, 日本化学会誌, (1986) 1395-1403
Quantum chemical interpretation of oxidation number with ab initio molecular orbital
wavefunctions., Keiko Takano, Haruo Hosoya and Suehiro Iwata, "Applied Quantum Chemistry",Ed. by V. H. Smith, Reidel, (1986) 375 – 393
Ab initio studies on the vacuum ultraviolet (VUV) excimer emission spectra of NeB+ and ArB+.,
Suehiro Iwata and Nobuyuki Sato, J. Chem. Phys. 83 (1985) 2346 - 2351
The CI calculation of the frequency-dependent polarizability and some optical properties for N2 andO2, Toshihiro Inoue, Shinji Matsushima and Suehiro Iwata, Mol. Phys. 56 (1985) 1097-1115
Photon energy dependence of the electron spectra of BF3 near the boron K ionisation energy, Hideo
Kanamori, Suehiro Iwata, Akira Mikuni and Taizo Sasaki, J.Phys.B17 (1984) 3887 - 3900
An MCSCF study of the low-1ying states of trans-|butadiene, Mutsumi Aoyagi, Yoshihiro Osamura
and Suehiro Iwata, J. Chem.Phys. 83 (1984) 1140 - 1148 x
Quantum chemical interpretation of oxidation number applied to carbon and oxygen compounds.
Numerical analysis of the electron distribution with ab initio molecular orbital wave functions,
Keiko Takano, Haruo Hosoya, and Suehiro Iwata, J. Am.Chem.Soc. 106 (1984) 2787- 2792
Excitation and dispersed fluorescence spectra of 1B2(V) - 1Σ g+(X) transition of jet-cooled CS2.
Hiroshi Kasahara, Naohiko Mikami, Mitsuo lto, Suehiro Iwata and lsao Suzuki, Chem.Phys. 86(1984) 173 - 188
Fluorescence cross sections and electronic transition moments for the A2Σ +−> X2Π transition in
HCl+ by photoionization.. Comparison with the ab initio calculations. Toshio Ibuki, Nobuyuki Sato,
Suehiro Iwata, J.Chem.Phys. 79 (1983) 4805 - 4810
Direct calculation of the frequency-dependent polarizability from a Cl matrix. Suehiro Iwata,
Chem.Phys.Letters 102 (1983) 544 - 549
Electronic and molecular structure of the water dimer cation. A theoretical study., Kennji Sato,
Rhinji Tomoda, Katsumi Kimura and Suehiro Iwata, Chem.Phys.Letters, 95 (1983) 579- 583
Photoelectron angular distribution and assignments of photoelectron spectra of nitrogen dioxide,
nitromethane and nitrobenzene, Shunji Katsumata, Haruo Shiromaru, Kazuhiro Mitani, Suehiro
Iwata, Katsumi Kimura, Chem.Phys. 69 (1982) 423 - 431
Analysis of the oxidation state and oxidation number by ab initio molecular orbitral calculations:chlorine and sulfur compounds. Keiko Takano, Haruo Hosoya and Suehiro Iwata, J.Am.Chem.Soc.
104 (1982) 3998 - 4005

55 Photoionization mass spectrometric study of acetylene in VUV region.
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35
34

Tatsuya Hayaishi,
Suehiro Iwata M.Sasanuma, Eiji Ishiguro, Y.Moroka, Y.Iida and Masatoshi Nakamura, J.Phys.B 15(1982) 79 - 92
The boron K photoabsorption spectra of BF3, BCl3 and BBr3. Eiji Ishiguro, Suehiro Iwata, Yoshio
Suzuki, Akira Mikuni, Taizo Sasaki, J.Phys. 15 (1982) 1841 - 1854
The ab initio potential energy surfaces of some low-Iying states of acetylene. Okio Nomura andSuehiro Iwata, J.Chem.Phys. 74 (1981) 6830 - 6841
Valence type vacant orbitals for configuration interaction calculation., Suehiro Iwata,
Chem.Phys.Letters 83 (1981) 134 - 138
Chlorine L absorption cross sections of gaseous HCl and Cl2. K.Ninomiya, Suehiro Iwata, Yoshio
Suzuki, Akira Mikuni, Taizo Sasaki, J.Phys. B14 (1981) 1777 - 1790
Quantum chemistry literature database. Yoshihiro Osamura, Shinichi Yamabe, Fumio Hirota,
Suehiro Iwata, Hiroshi Kashiwagi, Keiji Morokuma, M.Togashi, Shigeru Obara, Kiyoshi Tanaka
and Kimio Ohno, J.Chem.Inform.Comp.Sciences, 21 (1981) 86 - 90
Double Breakdown of Koopmans' Theorem and Strong Correlation Satellites in the He II
photoelectron spectrum of O3. Nobuhiro Kosugi, Haruo Kuroda and Suehiro Iwata, Chem. Phys. 58(1981) 267 - 273
Ab initio Studies of the Hydrogen Atom Addition to Ethylene, Okio Nomura and Suehiro Iwata,
Bull. Chem. Soc. Jpn. 53 (1980) 61 - 67
An Alternative Way to Analyze the Electron Distribution in Ab initio Calculations., Suehiro Iwata,
Chem. Phys. Letters 69 (1980) 305 - 312
QCLDB : Quantum Chemistry Literature Data Base. A trial. Yoshihiro Osamura, Shinichi Yamabe,
Fumio Hirota, Suehiro Iwata, Hiroshi Kashiwagi, Keiji Morokuma, M.Togashi, Shigeru Obara,
Kiyoshi Tanaka, and Kimio Ohno, Int.J.Quant.Chem. 18 (1980) 393 - 396
Active Reaction Subsystem CI Studies of Peroxy Free Radicals. Aminoperoxy radical(H2NO2).
Kizashi Yamaguchi and Suehiro Iwata, Chem.Phys. Letters 76 (1980) 375 - 379
Ab initio UHF and UHF NO CI approaches for Quasi-Degenerate system: Methylene
peroxide(CH2OO). Kizashi Yamaguchi, Satoshi Yabushita, Takayuki Fueno, Shigeki Kato, Keiji
Morokuma and Suehiro Iwata, Chem.Phys.Letters 71 (1980) 563 - 568
Magnetic Field Effects on the Fluorescence of Methylglyoxal. Kazuhito Hashimoto, Saburo
Nagakura, Junko Nakamura and Suehiro Iwata, Chem.Phys. Letters 74 (1980) 228 - 231
Semiempirical MO study on the Abnormal bond orders of large Networks of highly Branched
Polyenes. Tomoko Kanazawa, Suehiro Iwata and Haruo Hosoya, Int.J. Quant.Chem. 15 (1979) 243- 257
Potential Energy Curves of Several Excited States of the Ne2* excimer: Assignment of the transientabsorption spectra of the excimer, Suehiro Iwata, Chem. Phys. 37 (1979) 251 - 257
Breakdown of Koopmans' Theorem and Strong Shake-up Bands in the Valence Shell Region of N2
photoelectron spectra. Nobuhiro Kosugi, Haruo Kuroda and Suehiro Iwata, Chem.Phys. 39 (1979)
337 - 349
Potential energy curves of Low-Lying states of HNO. Okio Nomura and Suehiro Iwata, Chem.
Phys. Letters, 66 (1979) 523 - 526
Transannular interaction in the excited triplet states of [2,2] paracyclophane and related compounds.
Shun-ichi Ishikawa, Junko Nakamura, Suehiro Iwata, Minoru Sumitani, Saburo Nagakura,
Yoshiteru Sakata and Soichi Misumi, BuIl. Chem. Soc. Jpn. 52 (1979) 1346-1350
Theoretical Studies on Inner Shell Excitaitions of CO, N2 and C2H2., Suehiro Iwata, Nobuhiro
Kosugi and Okio Nomura, Jpn.J.App.Phys. S17 (1978) 109 -111
One-center Two Electron Repulsion Parameters in the π and all-valence Semi-Empirical theories,.Suehiro Iwata, Chem.Phys.Letters, 57 (1978) 247 - 252
Electronic Structures and Spectra of Aminoacetophenones and Related Compounds, Ryoichi
Nakagaki, Saburo Nagakura, Takayoshi Kobayashi and Suehiro Iwata, Bull.Chem.Soc.Jpn. 51(1978) 2867 -2872
Ab initio studies of β-decay in OHT, NH2T, CH3T and 14CH4, .Shigeru Ikuta, Suehiro Iwata andMasashi lmamura, J.Chem.Phys. 66 (1977) 4671 - 4676

33 Molecular orbital studies of hydrogen bonds. X. The ground and low-lying excited states of formic

acid dimer., Suehiro Iwata and Keiji Morokuma, Theor. chim. Acta 44 (1977) 323 -32 Electronic Absorption Bandwidths of Negative Ions of Aromatic Hydrocarbons. Tsutomu
Watanabe, Tadamasa Shida and Suehiro Iwata, Chem.Phys. 13 (1976) 65-

31 Nonclassical Therms in the true Effective Valence Shell Hamiltonian:A Second Qnantized
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Formalism., Suehiro Iwata, Karl F. Freed, J.Chem.Phys. 65 (1976) 1071 - 1088
Analysis of Exact Valence Shell Hamiltonian: Nonclassical Terms and Molecular BasedParameters, Suehiro Iwata and Karl F. Freed, Chem.Phys. Letters 38 (1976) 425 - 431
Molecular Orbital Studies of Hydrogen Bonds. Vl. Origin of red shift of π−π* transitions. transAcrolein-Water complex., Suehiro Iwata, Keiji Morokuma, J.Am. Chem.Soc. 97 (1975) 966 - 970
Solution of Large Configuration Mixing Matrices Arising in Partitioning Technique andapplications to the generalized eigenvalue problem, Suehiro Iwata and Karl F. Freed, Chem.Phys.
11 (1975) 433 - 440
Theoretical Study of the Photoetectron lntensities and Angular Distributions. Suehiro Iwata andSaburo Nagakura, Mol.Phys. 27 (1974) 425 - 440
Multi-Configuration Electron-Hole Potential Method for Excited States, Suehiro Iwata and Keiji
Morokuma, Theor.Chem.Acta 33 (1974) 285 - 297
Ab initio Evaluation of Correlation Contributions to the True π-electron hamiltonian: Ethylene.
Suehiro Iwata and Karl F.Freed, J.Chem.Phys. 61 (1974) 1500 - 1509
Ab inito calculation of the π-Electron hamiltonian: Singlet-Triplet separation, Suehiro Iwata, andKarl F.Freed, Chem.Phys.Leetters 28 (1974) 176 - 178
Electronic Absorption Spectra of Ion-Radicals and Their Molecular Orbital lnterpretaion. IV. Anion
Radicals of aromatic and Unsaturated aliphatic carbonyl compounds. Tadamasa Shida, Suehiro
Iwata and Masashi lmamura, J.Phys.Chem. 78 (1974) 741 - 748

22 Molecular Orbital Studies of Hydrogen Bonds. V. Analysis of the hydrogen Bond Energy Between
Lower Excited States of H2CO and H2O. Suehiro Iwata and Keiji Morokuma, J.Am.Chem.Soc. 95

21
20
19
18

(1973) 7563 - 7575
The Triplet-Triplet Absorption Spectra of Electron-Acceptor complexes. Satoru Matsumoto, Saburo
Nagakura, Suehiro Iwata and Junko Nakamura, Mol.Phys. 26 (1973) 1465 -1474
Molecular Orbital Studies of Hydrogen Bonds. IV. Hydrogen Bonds in Excited States of H2COwith H2O. Suehiro lwata and Keiji Morokuma, Chem.Phys.Letters 19 (1973) 94 - 98
Electronic Spectra of ion Radicals and their Molecular Orbital Interpretation. III. Aromatichydrocarbons.Tadamasa Shida and Suehiro lwata, J.Am.Chem.Soc. 95 (1973) 3473 - 3483
Electronic Spectra and Electronic Structures of [2,2] paracyclophane and related compounds,.
Suehiro lwata, Kiyohiko Fuke, Michiko Sasaki, Saburo Nagakura, Tetsuo Otsubo and Soichi
Misumi, J. Molec.Spectr. 46 (1973) 1 - 15

17 The Electronic Absorption Spectra and Electronic Structures of Aromatic Azides, Nitrenes andDiazonium Ions. I. Hiroshi Kashiwagi, Suehiro lwata, Y.Yamaoka, Saburo Nagakura,
Bull.Chem.Soc. Jpn. 46 (1973) 417 -16 π Electron Structures of Aromatic Hydrocarbons in their low-lying triplet states., Hiroshi
Kashiwagi, Suehiro lwata and Saburo Nagakura, Bull.Chem.Soc.Jpn. 46 (1973) 3289 - 3290

15 Electronic Absorption Spectra of Excess Electrons in Molecular Aggregates. II..Solvated electrons.
Tadamasa Shida, Suehiro Iwata, Tsutomu Watanabe, J.Phys.Chem. 76 (1972) 3691 - 3694

14 Electronic absorption spectra of excess electrons in molecular aggregates. I.Trapped electrons in γ 13
12
11
10

irradiated amorphous solids at 77K. Tadamasa Shida, Suehiro lwata, and Tsutomu Watanabe,
J.Phys.Chem. 76 (1972) 3683 - 3691
Extended Hartree-Fock Theory for Excited States. Keiji Morokuma and Suehiro Iwata,
Chem.Phys.Letters, 16 (1972) 192Absorption spectra of dianthracene dimer anion. Tadamasa Shida and Suehiro Iwata, J.Chem.Phys.
56 2858 - 2864 (1972)
The triplet-triplet absorption spectra observed for some tetracyanobenzene complexes. Satoru
Matsumoto, Suehiro lwata, Junko Nakamura and Saburo Nagakura, Chem.Phys.Letters, 13 (1972)
463 Electronic spectra of ion radicals and their molecular orbital interpretation. I. Aromatic nitro-substituted Anion-Radicals. Tadamasa Shida and Suehiro lwata, J. Phys. Chem. 75 (1971) 2591 9 Charge-transfer complexes of maleic anhydride and dichloromaleic anhydride with various
aromatic compounds. Tadayoshi Kobayashi, Suehiro lwata and Saburo Nagakura,
Bull.Chem.Soc.Jpn. 43 (1970) 713 8 ESR spectra of the charge-transfer triplet state of some molecular complexes. Hisashi Hayashi,
Suehiro lwata and Saburo Nagakura, J.Chem.Phys. 50 (1969) 993 -7 Absorption and emission spectra of 1,2,4,5-tetracyanobenzene - naphthalene complex crystal.

Suehiro Iwata, Jiro Tanaka and Saburo Nagakura, J.Am.Chem.Soc. 89 (1967) 2813 - 2819
6 ESR of the charge-transfer triplet state of durene-tetracyanobenzene complex. Hisaharu Hayashi,
Saburo Nagakura and Suehiro lwata, Mol.Phys. 13 (1967) 489-490
5 Charge-Transfer triplet state of molecular complexes. Phosphorescence of the charge-transfer triplet
states of some molecular complexes. Suehiro lwata, Jiro Tanaka and Saburo Nagakura,
J.Chem.Phys. 47 (1967) 2203 - 2209
4 Charge-Transfer triplet state of molecular complexes. Phosphorescence of the charge-transfer triplet
states of some molecular complexes. Suehiro lwata, Jiro Tanaka and Saburo Nagakura, “Triplet
State”, Cambridge Press, (1967) 433-438

3 Molecular complexes between 1,2,4,5-tetracyanobenzene and some aromatic electron donors.,

Suehiro lwata, Jiro Tanaka and Saburo Nagakura, J. Am.Chem.Soc. 88 (1966) 894 - 902
2 Charge-transfer complexes of trinitrobenzene with tetramethyl-p-phenylenediamine and pDimethoxybenzene. Suehiro Iwata, Hiroshi Tsubomura and Saburo Nagakura, Bull.Chem.Soc.Jpn.
37 (1964) 1506-151
1 Microwave spectrum of s-trioxane. Takeshi Oka, K. Tsuchiya, Suehiro, lwata and Yonezo Morino,
Bull.Chem.Soc. Jpn. 37 (1964) 374

総合報告
31

「RAE2008 に向けて:UK における研究評価事業､翻訳『下院科学技術委員会 再審議』
『RAE2008 申請の手引き』の解題と英国調査報告」, 岩田末廣､大学評価･学位授与機構紀要「大学評価･学位研究」 5 (2007) 136-15930｢RAE2001 から RAE2008 へ：『下院委員会報告』『ロバーツ報告』と『RAE2008』の解題｣、岩田末廣、大学評価･学位授与機構紀要「大学評価･学位研究」, 3 (2005)131-136

29「大学評価･学位授与機構による試行評価に現れた工学系大学院の状況と課題」、徳田昌則、岩田末廣、工学教育、52 (2004) 50－55、

28「英国の研究評価事業における評価部会の基準と作業手順－資料『RAE 文書 5/99』の解説」、
岩田末廣、徳田昌則、大学評価･学位授与機構紀要｢大学評価｣、2 （2002） 57－61

27｢研究評価｣、岩田末廣、実験化学講座第 6 版、基礎編 I, 丸善、(2003) 436-444

26Electron correlation and Coulomb hole deduced from X-ray scattering intensities: Experimental andtheoretical studies. Noboru Watanabe, Seiichiro Ten-no, Suehiro Iwata and Yasuo Udagawa,.
“REVIEWS IN MODERN QUANTUM CHEMISTRY. A CELEBRATION OF THE CONTRIBUTIONS
OF R. G. PARR”, Ed. by K. D. Sen､(2002) 553-576

25

ノーベル賞と分光学 II. 定量的量子化学計算理論の開拓と確立、岩田末廣、分光研究、50 (2001)
80-85

24

Electronic and geometric structures of water cluster complexes with a group 1 metal atom:
Electron-hydrogen bond in the OH{e}HO structure. Suehiro Iwata and Takeshi Tsurusawa,
Advances in Metal and Semiconductor Clusters, 5 (2001) 39-75

23Structures, spectroscopies and reactions of atomic ions with water clusters, Kiyokazu Fuke, Kenro
Hashimoto, Suehiro Iwata, Adv. Chem.Phys., 110 (1999) 431.

22

化学結合論・量子化学・計算化学, 岩田末廣、学術月報 52 (1999) 570-57621

定量的量子化学計算理論の開拓と確立―ポープル教授とコーン教授の業績―、岩田末廣、現代化学、(1998) 20

20

量子化学計算はどこまで信頼できるか?、岩田末廣、化学と工業、48 (1995) 815-81619分子の光電子スペクトルとイオン状態、木村克美、勝又春次、阿知波洋次、山崎トモ子、岩田末廣、
学会出版センター (1995)18

量子化学、岩田末廣、”量子化学”、濱田嘉昭・朽津耕三編集、放送大学教育振興会 (1993)17

化学結合の量子化学、岩田末廣、”大学院物理化学”、妹尾学・広田襄・田隅三生・岩澤康祐編集、
講談社 (1992)

16

ワークスステーションを利用した計算化学、岩田末廣、南部伸孝、入沢潤、現代化学 (1990) (11 月)
18-22

15

計算化学による光化学反応の解析、岩田末廣、南部伸孝、分光研究、39 (1990) 303-31614分子間力の量子化学、岩田末廣、”分子シミュレーション”、岡田勲・大澤映二編集、海文堂 (1989)

13クラスターの量子化学: 分子からのアプローチ、岩田末廣、数理科学、(1989)12

量子化学計算による電子密度解析、岩田末廣、日本結晶学会誌、30 (1988) 129-134

11

シュレディンガー方程式の数値解法、佐藤信行、岩田末廣、Bit, 19 (1987) 1761-1768

10分子のシュレディンガー方程式を解く ― 電子計算機による分子の構造と性質の予測 ―、岩田末廣、現代化学、(1984) 54-60

9

Reliability of ab initio calculations, Suehiro Iwata, “Quantum Chemistry Literature Data
Base“, Ed. by Kimio. Ohno, Haruo.Hosoya, North Holand, (1982)8

分子分光学と量子化学 ― メチレン(CH2)を例として ―、岩田末廣、化学、37 (1982) 29-31

7

量子化学計算の分子分光学への応用 II、岩田末廣、分光研究、30 (1981) 77-92

6

量子化学計算の分子分光学への応用 I、岩田末廣、分光研究、30 (1981) 3-16

5

Handbook of HeI photoelectron spectra of fundamental organic molecules, Katsumi Kimura, Shunji
Katsumata, Y.Achiba, T.Yamazaki, Suehiro Iwata, Jpn. Scientific Soc. Press, Tokyo, (1980)4

原子価電子の有効ハミルトニアン、岩田末廣、化学の領域、30 (1976) 41-49

3

シンクロトロン放射の分子分光への応用 ― 主として N2 と SF6 について ―、岩田末廣、科学、44,(1974) 620-627

2

Molecular interactions in ground and excited states, Keiji Morokuma, Suehiro Iwata, W.A.Lathan,’The Worlds of Quantum Chemistry.’, Ed.R.Daudel and B.Pullman, D.ReideI,Holland (1974)

1

発光 X 線スペクトルの化学結合効果、岩田末廣、日本結晶学会誌、11 (1969) 102-108,