研究論文リスト
高塚 和夫（2023 年 10 月 16 日現在）
以下、青字表記は福井謙一記念研究センターでの業績
1. Localized Molecular Orbital Studies of Chemical Reactions. Deformation, Rearrangement,
and Spin Polarization of Bond Involved in Radical Reactions.
S. Nagase, K. Takatsuka, and T. Fueno
J. Amer. Chem. Soc. 98, 3838-3844 (1976).
2. The Spin-Optimized SCF General Spin Orbitals. Theoretical Formulation.
K. Takatsuka, S. Nagase, K. Yamaguchi, and T. Fueno
J. Chem. Phys. 67, 2527-2535 (1977).
3. The Spin-Optimized SCF General Spin Orbitals II. The 22S and 22P States of Lithium Atom.
K. Takatsuka and T. Fueno
J. Chem. Phys. 69, 661-669 (1978).
4. Distribution of Odd Electrons in Ground-State Molecules.
K. Takatsuka, K. Yamaguchi, and T. Fueno
Theoret. Chim. Acta 48, 175-183 (1978).
5. Extended Hartree-Fock (EHF) Theory in Chemical Reactions. II. Properties of the EHF
Wavefunctions Constructed by Magnetically Ordered General Spin Orbitals.
K. Yamaguchi, Y. Yoshioka, K. Takatsuka, and T. Fueno
Theoret. Chim. Acta 48, 185-206 (1978).
6. Optimized Kohn Method for Scattering. I. Single-Channel Scattering.
K. Takatsuka and T. Fueno
Phys. Rev. A19, 1011-1017 (1979).
7. Optimized Kohn Method for Scattering. II. Multi-Channel Scattering.
K. Takatsuka and T. Fueno
Phys. Rev. A19, 1018-1022 (1979).
8. Expansion Approach to Photodissociation Dynamics. I. Theory.
K. Takatsuka and M.S. Gordon
J. Chem. Phys. 74, 5718-5723 (1981).
9. Expansion Approach to Photodissociation Dynamics. II. Correction Formula for Linewidth andNumerical Examination for HCN.
K. Takatsuka and M.S. Gordon
J. Chem. Phys. 74, 5724-5732 (1981).
10. Expansion Approach to Photodissociation Dynamics. Effect of Anharmonicity.
K. Takatsuka and M.S. Gordon

Chem. Phys. Lett. 78, 328-332 (1981).

11. Schwinger Variational Principle for Multichannel Scattering.
K. Takatsuka and V. McKoy
Phys. Rev. Lett. 45, 1396-1399 (1980).
12. Variational Scattering Theory Using a Functional of Fractional Form. I. General Theory.
K. Takatsuka and V. McKoy
Phys. Rev. A23, 2352-2358 (1981).
13. Variational Scattering Theory Using a Functional of Fractional Form. II.
An L2-Approach.
K. Takatsuka and V. McKoy
Phys. Rev. A23, 2359-2364 (1981).
14. Relationship between the Schwinger and Kohn-Type Variational Principles in Scattering Theory.
K. Takatsuka, R. Lucchese, and V. McKoy
Phys. Rev. A24, 1812-1816 (1981).
15. Extension of the Schwinger Variational Principle Beyond the Static-Exchange Approximation.
K. Takatsuka and V. McKoy
Phys. Rev. A24, 2473-2480 (1981).
16. Application of a New Variational Functional for Electron-Molecule Collisions:
An Extension of the Schwinger Variational Principle.
Lee Mu-Tao, K. Takatsuka, and V. McKoy
J. Phys. B 14, 4115-4123 (1981).
17. The Schwinger Variational Principle: An Approach to Electron-Molecule Collisions.
R. Lucchese, K. Takatsuka, D. Watson, and V. McKoy"Electron-Atom and Electron-Molecule Collisions," page 29-49 (Plenum, New York,
1983).
18.Theory of Electronically Inelastic Scattering of Electrons by Molecules.
K. Takatsuka and V. McKoy"Electron-Molecule and Photo-Ionization Processes," page 199-202 (Verlag ChemieInternational, Florida, 1983).
19. Theory of Electronically Inelastic Scattering of Electrons by Molecules.
K. Takatsuka and V. McKoy
Phys. Rev. A30, 1734-1740 (1984).
20. Multichannel Schwinger Variational Cross Sections for Electron-Impact Excitation of the3

u State in H2.
M. Lima, T. Gibson, K. Takatsuka, and V. McKoy
Phys. Rev. A30, 1741-1746 (1984).

21. Ab Initio Inclusion of Polarization Effect in the Schwinger Multichannel Formulation:

Application to e-H2 Scattering.
T. Gibson, M. Lima, K. Takatsuka, and V. McKoy
Phys. Rev. A30, 3005-3011 (1984).
22. Scattering Formulation Based on an Amplitude-Independent Variational Principle.
K. Takatsuka and V. McKoy
Phys. Rev. A30, 2799-2801 (1984).
23. Calculation of the Potential Energy Curves for Low-Lying Doublet and Quartet States of CN
Radicals.
H. Ito, H. Ozaki, T. Nagata, T. Kondow, K. Kuchitsu, K. Takatsuka, H. Nakamura, and Y.
OsamuraChem. Phys. 98, 81-87 (1985).
24. A Semiclassical Theory in Phase Space for Molecular Processes: Formalism Based on
Dynamical Characteristic Function.
K. Takatsuka and H. Nakamura
J. Chem. Phys. 82, 2573-2589 (1985).
25. Semiclassical Theory in Phase Space for Molecular Processes: Scattering Matrix as a Special
Case of Phase Space Distribution Function.
K. Takatsuka and H. Nakamura
J. Chem. Phys. 83, 3491-3499 (1985).
26. Semiclassical Theory in Phase Space for Molecular Processes. III.
Electronically Nonadiabatic Transitions in Multi-Dimensional Systems.
K. Takatsuka and H. Nakamura
J. Chem. Phys. 85, 5779-5790 (1986).
27. Application of the Schwinger Variational Principle to Electron-Molecule Collisions andMolecular Photoionization.
R. R. Lucchese, K. Takatsuka, and V. McKoy
Phys. Reports 131, 147-221 (1986).
28. Phase-Space Path Integrals in terms of a Phase-Space Distribution Function.
K. Takatsuka
Phys. Rev. Lett. 61, 503-506 (1988).
29. Phase-Space Representation of Quantum Mechanics and its Relation to Phase-Space Path
Integrals.
K. Takatsuka
Phys. Rev. A39, 5961-5973 (1989).
30. Periodic Orbit Theory in Phase-Space Semiclassical Mechanics.
K. Takatsuka
Quantum Chaos, page 253-266 (World Scientific, Singapore, 1991).
31. Extraction of Accurate Frequencies from the Fast-Fourier-Transform Spectra.
K. Takatsuka
J. Compt. Phys. 102, 374-380 (1992).

32. Dynamics and Quantization of Hamiltonian Chaos. Density of States in Phase-Space
Semiclassical Mechanics.
K. Takatsuka
Phys. Rev. A45, 4326-4339 (1992).
33. Concept of Phase-Space Large Amplitude Motion. A Classical Study.
K. Takatsuka
Chem. Phys. Letters 204, 491-495 (1993).
34. Quasi-Action Variables for Chaos in Chemical Dynamics.
K. Takatsuka
Bull. Chem. Soc. Japan 66, 3189-3202 (1993).
35. A Quantization Condition and Energy Shift for Weak Chaos.
K. Takatsuka
Prog. Theoret. Phys., 91, 421-435 (1994).
36. Dynamical Tunneling in a Weakly Chaotic System.
H. Ushiyama and K. Takatsuka
Proceedings of International Conference on Dynamical Systems and Chaos
Vol.2, 481-484 (refereed).

(1994)

37. Tunneling Solutions of Hamilton-Jacobi Equation for Multi-dimensional Semiclassical Theory.
K. Takatsuka and H. Ushiyama
Phys. Rev. A51, 4353-4364 (1995).
38. Nonlinear Dynamics in Coupled Fuzzy Control Systems. I. Coherence and Chaos -Frustration in
Triangle Configuration.
K. Takatsuka
Physica D 82, 95-116 (1995).
39. Expected Significance of Weakly Chaotic Vibrational Motions in Single Molecule
Spectroscopy.
N. Hashimoto and K. Takatsuka
J. Chem. Phys., 103, 6914-6929 (1995).
40. A Novel method to Calculate Eigenfunctions and Eigenvalues in a Given Energy Range.
K. Takatsuka and N. Hashimoto
J. Chem. Phys., 103, 6057-6067 (1995).
41. Rhythmic Hopping in One-Dimensional Crisis Map.
C. Seko and K. Takatsuka
Phys. Rev. E54, 956-959. (1996).
42. Statistical Redistribution of Trajectories from a Torus to Tori by Chaotic Dynamical-Tunneling
H. Ushiyama and K. Takatsuka
Phys. Rev. E53, 115 -123 (1996).
43. Non-Ergodicity and Two Sub-Phases in the Coexistence Region in Isomerization Dynamics of

Ar7-like Molecules.
C. Seko and K. Takatsuka
J. Chem. Phys. 104, 8613-8626 (1996).
44. A Scrutiny of the Premise of the Rice-Ramsberger-Kassel-Marcus Theory in Isomerization
Reaction of an Ar7-type Molecule.
Kazuo Takatsuka and Chihiro Seko
J. Chem. Phys. 105, 10356-10366 (1996).
45.

Stationary-State Scattering Theory for Dissociative Photo-detachment
Adiabatically Coupled Potential Surfaces as a Probe of Transition States.
K. Takatsuka
Phys. Rev. A55, 347-360 (1997).

on

Non-

46. Global Representation of Maslov-type Semiclassical Wavefunction and Its Spectrum in a Small
Number of Classical Trajectories.
K. Takatsuka and A. Inoue
Phys. Rev. Lett. 78, 1404-1407 (1997).
47. Semiclassical Study on Multidimensional Effects in Tunneling Chemical Reactions.
Tunneling Paths and Tunneling Tubes.
H. Ushiyama and K. Takatsuka,
J. Chem. Phys. 106, 7023-7035 (1997).
48. Strange Attractors of Infinitesimal Widths in the Bifurcation Diagram with an Unusual
Mechanism of Onset. Nonlinear Dynamics in Coupled Fuzzy Control Systems. II.
Y. Tomonaga and K. Takatsuka,
Physica D, 111, 51-80 (1998).
49. Quantum Localization and Dynamical Tunneling of Quasi-separatrix Wavefunctions for
Molecular Vibration.
N. Hashimoto and K.Takatsuka,
J. Chem. Phys. 108, 1893-1903 (1998).
50. Nonequlibrium Intramolecular Transport in Isomerization Dynamics of Ar7-like Molecules in
Liquid-like Phase.
C. Seko and K. Takatsuka,
J. Chem. Phys. 108, 4924-4934 (1998).
51. Origin of the Complex Dynamics in Structural Isomerization of Small Clusters: The Effects ofPotential Topography.
C. Seko and K. Takatsuka,
J. Chem. Phys. 109, 4768-4781 (1998).
52. Quasi-semiclassical Approach to Tunneling Chemical Reactions.
H. Ushiyama and K. Takatsuka,
J. Chem. Phys. 109, 9664-9673 (1998).
53. Communication: Concept of Inter-basin Mixing and Extension of the Liapunov Exponen in
Multiple Potential-basin Dynamics as Structural Isomerization of Clusters.

K. Takatsuka and C. Seko,
J. Chem. Phys. 110 , 3263-3266 (1999).
54. Semiclassical Theory for Maslov-type Wave Packet. Hierarchy below the SemiclassicalFeynman Kernel.
A. Inoue-Ushiyama and K. Takatsuka,
Phys. Rev. A59, 3256-3269 (1999).
55. Scattering Theory for Photodetachment and Molecular Dissociation as a Direct Probe ofTransition State.
Kazuo Takatsuka
in "Transition State" (Ed. T. Fueno, Gordon & Breach, 1999, page 297-319).
56. Roles of Phase Cancellation Removing Spuriously Quantized States in SemiclassicalMechanics.
A. Inoue-Ushiyama and K. Takatsuka,
Phys. Rev. A60, 112-120 (1999).
57. Tunneling Paths in Multi-dimensional Semiclassical Dynamics.
K. Takatsuka, H. Ushiyama, and A. Inoue-Ushiyama,
Phys. Reports, 322, 347-417 (1999) (invited and refereed).
58. Femtosecond Energy- and Angle-Resolved Photoelectron Spectra.
Y. Arasaki, K. Takatsuka, K. Wang, and V. McKoy
Chem. Phys. Lett., 302, 363-374 (1999).
59. Time Scale of Isomerization Reactions and Isotropic Inflation Model of Basin Boundaries in
Cluster Dynamics.
T. Yanao and K. Takatsuka,
Chem. Phys. Lett. 313, 633-638 (1999).
60. Probing Wavepacket Dynamics with Femtosecond Energy- and Angle-Resolved Photoelectron
Spectroscopy.
Y. Arasaki, K. Takatsuka, K. Wang, and V. McKoy
J. Electr. Spec. Rel. Phenom. 108, 89-98 (2000).
61. Femtosecond Energy- and Angle-resolved Photoelectron Spectroscopy.
Y. Arasaki, K. Takatsuka, K. Wang, and V. McKoy
J. Chem. Phys. 112, 8871-8884 (2000).
62. Microcanonical Temperature and Its Arrhenius Relation to Lifetimes in Isomerization
Dynamics of Clusters.
K. Takatsuka and T. Yanao.
J. Chem. Phys. 113, 2552-2562 (2000).
63. Probing Wavepacket Dynamics with Femtosecond Energy- and Angle-Resolved Photoelectron
Spectroscopy.
K.Takatsuka, Y. Arasaki, K. Wang, and V. McKoy.
Faraday Discussion, Introductory Lecture, 115, 1-15 (2000).

64. Highly Excited Vibrational Eigenfunctions in a Multimode Nonadiabatic System with
Duschinsky Rotation.
H. Fujisaki and K. Takatsuka,
J. Chem. Phys. 114, 3497-3507 (2001).
65. Variational Statistical Theory for Microcanonical Ensemble and the Linear Surprisal in
Chemical Reaction Dynamics.
K. Takatsuka
Chem. Phys. Lett. 345, 453-460 (2001).
66. Efficient Calculations of Classical Trajectories and Stability Matrices for Semiclassical Theory
with Locally Analytic Integrator. The Hulme Method Revisited.
H. Ushiyama, Y. Arasaki, and K. Takatsuka,
Chem. Phys. Lett. 346, 169-176 (2001).
67. Energy- and Angle-Resolved Pump-Probe Femtosecond Photoelectron Spectroscopy: Molecular
Rotation.
Y. Arasaki, K. Takatsuka, K. Wang, and V. McKoy,
J. Chem. Phys. 114, 7941-7950 (2001).
68. Chaos Induced by Quantum Effect Due to Breakdown of the Born-Oppenheimer
Nonadiabaticity.
H. Fujisaki and K. Takatsuka,
Phys. Rev. E. 63, 066221 (10 pages) (2001).
69. An Amplitude-free Correlation Function Based on an Algebra for Coordinate Transformation in
Semiclassical Integrals.
K. Takatsuka,
Phys. Rev. E. 64, 016224 (8 pages) (2001).
70. Semiclassical Quantization of Strongly Chaotic Vibrations in M7-like cluster.
Inoue-Ushiyama and K. Takatsuka,
Phys. Rev. E. 64, 056223 (15 pages) (2001).
71. Successive mechanism of double proton transfer in formic acid dimer. A classical study.
H. Ushiyama and K. Takatsuka,
J. Chem. Phys. 115, 5903 - 5912 (2001).
72. Quantum chaos induced by nonadiabatic coupling in wavepacket dynamics.
H. Higuchi and K. Takatsuka
Phys. Rev. E. 66, 035203(R) (4 pages) (2002). (Rapid communications)73. Semiclassical quantization of chaos in terms of an amplitude-free quasi-correlation function.
K. Hotta and K. Takatsuka
J. Phys. A: Gen. Math. 36, 4785-4803 (2003).
74. Pump-probe photoionization study of the passage and bifurcation of a quantum wave packet
across an avoided crossing.
Y. Arasaki, K. Takatsuka, K. Wang, and V. McKoy,
Phys. Rev. Lett. 90, 248303 (4 pages) (2003).

75. Collective coordinates and accompanying metric force in structural isomerization dynamics ofmolecules.
Tomohiro Yanao and Kazuo Takatsuka,
Phys. Rev. A 68, 032714 (16 pages) (2003).
76. Studies of electron transfer in NaI with pump-probe femtosecond photoelectron spectroscopy.
Y. Arasaki, K. Takatsuka, K. Wang, and V. McKoy
J. Chem. Phys. 119, 7913-7923 (2003).
77. Kinematic effects associated with molecular frames in structural isomerization dynamics ofclusters.
Tomohiro Yanao and Kazuo Takatsuka,
J. Chem. Phys. 120, 8924-8936 (2004).
78. Geometrical evaluation of the Maslov index.
Satoshi Takahashi and Kazuo Takatsuka
Phys. Rev. A 69, 022110 (2004).
79. Time-dependent probability of quantum tunneling in terms of quasi-semiclassical method.
H. Ushiyama and K. Takatsuka,
J. Chem. Phys. 120, 4561-4572 (2004).
80. Coupled-cellular-automata study on stochastic and pattern-formation dynamics under
spatiotemporal fluctuation of temperature.
S. Yaguma, Kenta Odagiri, and K. Takatsuka
Physica D 197, 34-62 (2004).
81. Renormalized semiclassical quantization for rescalable Hamiltonians.
Satoshi Takahashi and Kazuo Takatsuka,
Phys. Rev. A 70, 052103 (10 pages) (2004).
82. Dynamical and statistical effects of the intrinsic curvature of internal space of molecules.
Hiroshi Teramoto and Kazuo Takatsuka
J. Chem. Phys. 122, 074101 (12 pages) (2005).
83. Quantum fluctuation of electronic wave-packet dynamics coupled with classical nuclear
motions.
Michiko Amano and Kazuo Takatsuka,
J. Chem. Phys. 122, 084113 (13 pages) (2005).
84. Methyl group rotation driven by proton transfer through a long-range chemical interaction
Hiroshi Ushiyama and Kazuo Takatsuka
Angew. Chem. Intl. Ed. 44, 1237-1240, (2005).
85. Temperature, geometry, and variational statistical structure in microcanonical ensemble forstructural isomerization dynamics of clusters: A multichannel chemical reaction beyond thetransition-state concept.
Kazuo Takatsuka
Adv. Chem. Phys. 130, 25-85 (2005).

86. Effects of an intrinsic metric of molecular internal space on chemical reaction dynamics.
Tomohiro Yanao and Kazuo Takatsuka,
Adv. Chem. Phys. 130, 87-128 (2005).
87. Dynamical hydrogen atom tunneling in dichlorotropolone: A combined quantum, semiclassical,
and classical study.
K. Giese, H. Ushiyama, K. Takatsuka, and O. Kuehn
J. Chem. Phys. 122, 124307 (14 pages) (2005).
87. Real-time observation of ground state proton transfer: A model study.
Yasuki Arasaki, Kentaro Yamazaki, Marcio Varella, and Kazuo Takatsuka,
Chemical Physics, 311, 255-268 (2005).
89. Symmetry adapted correlation function for semiclassical quantization,
Koji Hotta and Kazuo Takatsuka
J. Chem. Phys. 122, 174108 (10 pages) (2005).
90. Extended quantization condition for constructive and destructive interferences and trajectories
dominating molecular vibrational eigenstates
Hiroshi Ushiyama and Kazuo Takatsuka,
J. Chem. Phys. 122, 224112 (13 pages) (2005).
91. Communication: Dynamic charge fluctuation of endohedral fullerene with coencapsulated Be
atom and H2.
Yasuteru Shigeta and Kazuo Takatsuka,
J. Chem Phys. 123, 131101 (4 pages) (2005).
(Selected for the October 17, 2005 issue of Virtual Journal of Nanoscale Science & Technology (AIP))

92. Nonadiabatic chemical dynamics in an intense laser field: Electronic wavepacket coupled withclassical nuclear motions.
Kiyoshi Yagi and Kazuo Takatsuka,
J. Chem. Phys. 123, 224103 (10 pages) (2005).
93. Very fast tunneling in the early stage of reaction dynamics.
Hiroshi Ushiyama and Kazuo Takatsuka,
J. Phys. Chem. A 51, 11807-11814 (2005).
94. Time-resolved photoelectron spectroscopy of proton transfer in the ground state ofchloromalonaldehyde: Wave-packet dynamics on effective potential surfaces of reduced
dimensionality
Marcio T. do N. Varella, Yasuki Arasaki, Hiroshi Ushiyama, Vincent McKoy , and Kazuo
Takatsuka
J. Chem. Phys. 124, 154302 (13 pages) (2006).
Selected for the May 2006 issue (vol.5 Issue5) of Virtual Journal of Ultrafast Science (the American
Physical Society and the American Institute of Physics)

95. On the validity range of the Born-Oppenheimer approximation: a semiclassical study for
all-particle quantization of three-body Coulomb systems.

Satoshi Takahashi and Kazuo Takatsuka,
J. Chem. Phys. 124, 144101 (14 pages) (2006).
Highlighted as an Editors' choice in Science, 312, 659 (2006).
96. Non-Born-Oppenheimer paths in anti-Hermitian dynamics for nonadiabatic transition.
Kazuo Takatsuka
J. Chem. Phys. 124, 064111 (12 pages) (2006).
97. A semiclassical theory for nonseparable rovibrational motions in curved space and its
application to energy quantization of nonrigid molecules.
Hiroshi Teramoto and Kazuo Takatsuka, J. Chem. Phys. 125, 194301 (8 pages) (2006).
98. Mechanism of the elementary processes of electron wavepacket dynamics coupled with protonand hydrogen-atom migration in H2O + H3O+.
Hiroshi Ushiyama and Kazuo Takatsuka
Angew. Chem. Intl. Ed . 46, 587-590 (2007).
99. Real-time observation of intramolecular proton transfer in the electronic ground state ofchloromalonaldehyde: ab initio study of time-resolved photoelectron spectra.
Marcio T. do N. Varella, Yasuki Arasaki, Hiroshi Ushiyama, Kazuo Takatsuka, Kwanghsi
Wang, and Vincent McKoy
J. Chem. Phys, 126, 054303 (13 pages) (2007).
Selected for the March 2007 issue (vol.6 Issue3) for Virtual Journal of Ultrafast Science.

100. Communication: Energy quantization of chaos with the semiclassical phases alone.
Kazuo Takatsuka, Satoshi Takahashi, Yang Wei Koh, and Takefumi Yamashita
J. Chem. Phys. 126, 021104 (4 pages) (2007).
101. Nonempirical statistical theory for atomic evaporation from nonrigid clusters: Applications to
the absolute rate constant and kinetic energy release.
Mikiya Fujii and Kazuo Takatsuka
J. Phys. Chem. A 111, 1389-1402 (2007).
102. Hydrogen-bond assisted huge broadening of infrared spectra of phenol-water cationic cluster:An ab initio mixed quantum-classical dynamical study.
Takefumi Yamashita and Kazuo Takatsuka
J. Chem. Phys. 126, 074304 (15 pages) (2007).
Selected for the March 2007 issue (vol.13 Issue5) for Virtual Journal of Biological Physical Research.

103. Local integrals and their globally connected invariant structure in phase space giving rise to apromoting mode of chemical reaction.
Hiroshi Teramoto and Kazuo Takatsuka, J. Chem. Phys. 126, 124110 (11 pages) (2007).
104. Phase quantization of chaos and the role of the semiclassical amplitude factor.
Takefumi Yamashita and Kazuo Takatsuka, Prog. Theoret. Phys. Supplement. 166, 56-69(2007).

105. Enhancement of non-escape probability in open system due to quantum localization inducedby periodic orbits.
Agung Budiyono, Takeshi Kato, Kazuo Takatsuka, and Katsuhiro Nakamura
Phys. Lett. A 367, 331-334 (2007).
106. Quantum wavepacket dynamics for time-resolved photoelectron spectroscopy of the NO2
conical intersection.
Yasuki Arasaki and Kazuo Takatsuka, Chem. Phys. 338, 175-185 (2007). (Special issue for
Joern Manz).
107. Generalization of classical mechanics for nuclear motions nonadiabatically coupled withelectron wavepacket dynamics and in quantum-classical mixed representation.
Kazuo Takatsuka, J. Phys. Chem. A, 111, 10196-10204 (2007). (Robert E. Wyatt
Festschrift)108. Phase quantization of chaos in semiclassical regime.
Satoshi Takahashi and Kazuo Takatsuka, J. Chem. Phys. 127, 084112 (13 pages) (2007).
109. Temperature and heat capacity of atomic clusters as estimated in terms of kinetic-energy
release of atomic evaporation.
Mikiya Fujii and Kazuo Takatsuka, J. Chem. Phys., 127, 204309 (7 pages) (2007).
110. Finding periodic orbits of higher-dimensional flows by including tangential components oftrajectory motion.
Yang Wei Koh and Kazuo Takatsuka, Phys. Rev E, 76, 066205 (13 pages) (2007).
111. Nonempirical statistical theory for molecular evaporation from nonrigid clusters.
Mikiya Fujii and Kazuo Takatsuka, J. Chem. Phys. 128, 114318 (15 pages) (2008).
112. Nonadiabatic electron wavepacket dynamics of molecules in an intense laser field. An ab initio
electronic state study.
Takehiro Yonehara and Kazuo Takatsuka, J. Chem. Phys. 128, 154104 (13 pages) (2008).
113. Phase-space averaging and natural branching of nuclear paths for nonadiabatic electron
wavepacket dynamics.
Takehiro Yonehara and Kazuo Takatsuka, J. Chem. Phys. 129, 134109 (13 pages) (2008).
(Selected for Virtual Journal of Quantum Information vol.8 Issue 10 (2008).)(Selected for the February 15, 2009 issue of Virtual Journal of Biological Physics Research)

114. Expanding memory space and reducing spurious states in neural networks byintroducing coherent and collective firing
Yang Wei Koh and Kazuo Takatsuka, Neural Computation, 21, 1-14 (2009).
115. On the mechanism of quantization of classical chaos and quantization conditions.
Kazuo Takatsuka, AIP Conference Proceeding Volume 1076, “Let’s face chaos throughnonlinear dynamics” (M. Robnik and V. Romanovski Ed. 2008, Springer) page 235-244 (invited,
not reviewed).

116. Threshold effect with stochastic fluctuation in bacteria-colony-like proliferation dynamics asanalyzed through a comparative study of reaction-diffusion equations and cellular automata.
Kenta Odagiri and Kazuo Takatsuka, Phys. Rev E, 79, 026202 (10 pages) (2009).
117. Traveling excitable waves successively generated in nonlinear proliferation system.
Kenta Odagiri and Kazuo Takatsuka, Phys. Rev E, 79, 056219 (13 pages) (2009).
118. Toward non-Born-Oppenheimer quantum chemistry.
Kazuo Takatsuka, Intern. J. Quant. Chem. (Hirao issue), 109, 2131-2142 (2009).
119. Nonadiabatic chemical dynamics in intermediate and intense laser fields.
Kazuo Takatsuka and Takehiro Yonehara, Adv. Chem. Phys. 144, 93-156, (2009) (invitedand reviewed by the editor).
120. Non-Born-Oppenheimer dynamics for electronic and nuclear wavepacket dynamics.
Takehiro Yonehara, Satoshi Takahashi and Kazuo Takatsuka, J. Chem. Phys. 130, 214113(2009). (14 pages)(Selected for the June, 2009 issue of Virtual Journal of Quantum Information, vol. 9, Issue 6.)(Selected for the July, 2009 issue of Virtual Journal of Ultrafast Science, vol. 8 , Issue 7.)121. Electron flux in molecules induced by nuclear motions.
Michihiro Okuyama and Kazuo Takatsuka, Chem. Phys. Lett. 476, 109-115 (2009).
122. Characterization of electron-deficient chemical bonding of diborane with attosecond electron
wavepacket dynamics and laser response.
Takehiro Yonehara and Kazuo Takatsuka, Chem. Phys. 366, 114-128 (2009). (special issue
for molecular attosecond dynamics)
123. Electron-wavepacket reaction dynamics in proton transfer of formamide.
Kengo Nagashima and Kazuo Takatsuka, J. Phys. Chem A, (Aquilanti Festschrift), 113,
15240-15249 (2009). DOI: 10.1021/jp905583s.
124. Communication: Optical conversion of conical intersection to avoided crossing.
Yasuki Arasaki and Kazuo Takatsuka, Phys. Chem. Chem. Phys. (Communication), 12,1239-1242 (2010). DOI: 10.1039/B919504A．
125. Time-resolved photoelectron spectroscopy of wavepackets through a conical intersection in
NO2.
Y. Arasaki, K. Takatsuka, K. Wang, and V. McKoy, J. Chem. Phys. 132, 124307 (10pages) (2010).
126. Non-Born-Oppenheimer quantum chemistry on the fly with continuous path branching due tononadiabatic and intense optical interactions.
Takehiro Yonehara and Kazuo Takatsuka, J. Chem. Phys. 132, 244102 (17 pages) (2010).
(Selected for the July, 2010 issue of Virtual Journal of Ultrafast Science, vol. 8 , Issue 7.)[DOI: 10.1063/1.3439396]

127. Path integrals for nonadiabatically-coupled electrons and nuclei in molecules: Force analysis
for branching nuclear paths and conservation laws.
Kota Hanasaki and Kazuo Takatsuka, Phys. Rev. A 81, 052514 (16 pages) (2010).
128. Exploring dynamical electron theory beyond the Born-Oppenheimer framework: Fromchemical reactivity to non-adiabatically coupled electronic and nuclear wavepackets on-the-fly
under laser field.
Kazuo Takatsuka and Tahehiro Yonehara, Phys. Chem. Chem. Phys. (Perspective) 13,
4987-5016 (2011). (DOI: 10.1039/C0CP00937G)
129. Information of electron dynamics embedded in coupled equations for femtosecond nuclear
wavepackets
Kazuo Takatsuka, in “Quantum Dynamic Imaging” (Springer, A. Bandrauk and M.
Ivanov, Ed., 2010, page 191-213). (invited and reviewed)
130. Monitoring the effect of a control pulse on a conical intersection by time-resolved
photoelectron spectroscopy.
Y. Arasaki, K. Wang, and V. McKoy, K. Takatsuka, Phys. Chem. Chem. Phys. 13,
8681-8689 (2011).
(Phys. Chem. Chem. Phys., DOI:10.1039/C0CP01358G)
131. Reply to "Comment: On the Persistence of Conical Intersections under Perturbations"
Y. Arasaki and K. Takatsuka, Phys. Chem. Chem. Phys. 13, 4756-4758 (2011).
(Phys. Chem. Chem. Phys., DOI:10.1039/C0CP02302G)
132. A generalization of the coherent state path integrals and systematic derivation of semiclassicalpropagators.
Shin-ichi Koda and Kazuo Takatsuka, Phys. Rev. A, 83, 032117 (12 pages) (2011).
133. Fundamental approaches to nonadiabaticity: Towards a chemical theory beyond theBorn-Oppenheimer paradigm.
Takehiro Yonehara, Kota Hanasaki, Kazuo Takatsuka, Chemical Reviews, 112, 499-542(2012), invited and reviewed. DOI: 10.1021/cr200096s
134. Controlled dynamics at an avoided crossing Interpreted in Terms of dynamically fluctuating
Potential Energy Curves.
Simona Scheit, Yasuki Arasaki, and Kazuo Takatsuka, J. Phys. Chem. A, 116, 2644–2653(2012). (DOI: 10.1021/jp2071919)
135. Dynamical electron mechanism of double proton transfer in formic acid dimer.
Michihiro Okuyama and Kazuo Takatsuka, BCSJ, 85, 217-227 (2012).
136. Time-resolved high-harmonic spectroscopy of nonadiabatic dynamics in NO2.
P. M. Kraus, Y. Arasaki, J. B. Bertrand, S. Patchkovskii, P. B. Corkum, D. M. Villeneuve,
K. Takatsuka, and H. J. Woerner, Phys. Rev. A, 85, 043409 (5 pages) (2012).
DOI: 10.1103/PhysRevA.85.04340

137. Nuclear and electron dynamics from femto- and subfemto-second time-resolved photoelectron
angular distributions.
Yasuki Arasaki, Kwanghsi Wang, Vincent McKoy, and Kazuo Takatsuka, J Phys. B: At.

Mol. Opt. Phys. 45, 194006 (11 pages) (2012).

Invited to LabTalk presentation for this paper.
138. Early-stage dynamics in coupled proton-electron transfer from π-π∗ state of phenol to solvent
ammonia clusters: An electron dynamics study.
Kengo Nagashima and Kazuo Takatsuka, J. Phys. Chem. A. 116, 11167-11179 (2012). J.
Manz Festshrift.)139. Electron wavepacket dynamics in highly quasi-degenerate coupled electronic states: A theory
for chemistry where the notion of adiabatic potential energy surface loses the sense.
Takehiro Yonehara and Kazuo Takatsuka, J. Chem. Phys. 137, 22A520 (13 pages), (2012).
(SPECIAL TOPIC: NONADIABATIC DYNAMICS)
140. Path-branching representation for nonadiabatic electron dynamics in conical intersection
Takehiro Yonehara and Kazuo Takatsuka, J. Phys. Chem. A 117, 8599-8608 (2013).
(DOI: 10.1021/jp402655)
141. Pulse-Train Photoelectron Spectroscopy of Electronic and Nuclear Dynamics in Molecules
Yasuki Arasaki and Kazuo Takatsuka, ChemPhysChem, 14, 1387-1396 (2013).
(Special Issue: Ultrafast & Theoretical Spectroscopy)
142. Communication: Induced photoemission from nonadiabatic dynamics assisted by dynamical
Stark effectYasuki Arasaki, Simona Scheit, Kazuo Takatsuka, J. Chem. Phys., 138, 161103 (4 pages)(2013).
143. Unified treatment of field-induced and intrinsic nonadiabatic transitions with a generalized
Floquet Hamiltonian method
Kota Hanasaki and Kazuo Takatsuka, Phys. Rev. A, 88, 053426 (14 pages) (2013).
144. Towards many-dimensional real-time quantum theory for heavy-particle dynamics. I. Semiclassics
in the Lagrange picture of classical phase flow
Satoshi Takahashi and Kazuo Takatsuka, Phys. Rev. A 89, 012108 (13 pages) (2014).
145. Towards many-dimensional real-time quantum theory for heavy particle dynamics. II. Beyond
semiclassics by quantum smoothing of singularity in quantum-classical correspondence.
Kazuo Takatsuka and Satoshi Takahashi, Phys. Rev. A 89, 012109 (12 pages) (2014).
146. Electronic quantum effects mapped onto non-Born-Oppenheimer nuclear paths: Nonclassicalsurmounting over potential barriers and trapping above the transition states due to nonadiabatic
path-branching.
Kentaro Yamamoto and Kazuo Takatsuka, J. Chem. Phys., 140, 124111(13 pages) (2014).
147. Electron wavepacket dynamics of photoionizing states
Kazuo Takatsuka, J. Phys. B, 47, 124038 (6pages) (2014).
(Special Issue: Ultrafast electron and molecular dynamics)
148. Control scheme of nonadiabatic transitions with the dynamical shift of potential curve crossing
S. Scheit, Y. Arasaki, and K. Takatsuka, J. Chem. Phys. 140, 244115 (10 pages) (2014).

149. Induced photoemission from driven nonadiabatic dynamics in an avoided crossing system
Y. Arasaki, Y. Mizuno, S. Scheit, and K. Takatsuka, J. Chem. Phys. 141, 24301 (14 pages)(2014).
150. An Electron Dynamics Mechanism of Charge Separation in the Initial-Stage Dynamics of
Photoinduced Water Splitting in X_Mn_Water (X=OH, OCaH) and Electron–Proton Acceptors
Kentaro Yamamoto and Kazuo Takatsuka, ChemPhysChem. 16, 2534-2537 (2015).
(Communication)(DOI: 10.1002/cphc.201500416)
151. Nonadiabatic electron wavepacket study on symmetry breaking dynamics of the low-lying
excited states of cyclic-B4.
Zhong-wei Li, Takehiro Yonehara, and Kazuo Takatsuka, Chem. Phys. 464, 14-25 (2015)
152. Stark-assisted quantum confinement of wavepackets. A coupling of nonadiabatic interaction
and CW-laser.
Y. Arasaki, Y. Mizuno, S. Scheit, and K. Takatsuka, J. Chem. Phys. 144, 044107 (10 pages)(2016).
153. Classical and semiclassical dynamics in statistical environments with a mixed dynamical andstatistical representation.
K. Takatsuka and K. Matsumoto, PCCP, 18, 1771-1785 (2016).
154. A perturbation theoretic approach to the Riccati equation for the Floquet energies, spectral
intensities, and cutoff energy of harmonic generation in photoemission from nonadiabatic
electron-transfer dynamics driven by infrared CW laser fields.
Yuta Mizuno, Yasuki Arasaki, and Kazuo Takatsuka, J. Chem. Phys. 144, 024106 (13pages) (2016).

155. Nonadiabatic electron dynamics in densely quasidegenerate states in highly excited boron
cluster.
Takehiro Yonehara and Kazuo Takatsuka, J. Chem. Phys. 144, 164304 (15 pages) (2016).
156. Dynamical mechanism of charge separation by photoexcited generation of proton-electron
pairs in organic molecular systems. A nonadiabatic electron wavepacket dynamics study.
Kentaro Yamamoto and Kazuo Takatsuka, Chemical Physics Perspective (invited andreviewed), 475, 39- 53 (2016).
http://dx.doi.org/10.1063/1.4947302
157. Real-time observation of wavepacket bifurcation on nonadiabatically coupled field-dressed
potential energy curves by means of spectrogram of induced photon-emission from molecules
driven by CW laser.
Yuta Mizuno, Yasuki Arasaki, and Kazuo Takatsuka, J. Chem. Phys. 145, 184305 (11pages) (2016).
doi: http://dx.doi.org/10.1063/1.4966965
158. Chemical modification of conical intersections in photoisomerization dynamics of butadienederivatives.

Hiroki Ichikawa and Kazuo Takatsuka, J. Phys. Chem. A, 121, 315-325 (2017).
(Also published in Mark S. Gordon Festschrift (virtual issue))
DOI: 10.1021/acs.jpca.6b10680
159. Photoinduced charge separation catalyzed by Mn-oxides onto a Y-shaped branching acceptor
efficiently preventing charge recombination
Kentaro Yamamoto and Kazuo Takatsuka, ChemPhysChem, 18, 1-13 (2017).
DOI: 10.1002/cphc.201601237
160. Lorentz-like force emerging from kinematic interactions between electrons and nuclei inmolecules. A quantum mechanical origin of symmetry breaking that can trigger molecular chirality.
Kazuo Takatsuka, J. Chem. Phys. 146, 084312 (10 pages) (2017).
http://dx.doi.org/10.1063/1.4976976
161. Dynamics of photoionization from molecular electronic wavepacket states in intense pulse
laser fields: A nonadiabatic electron wavepacket study.
Takahide Matsuoka and Kazuo Takatsuka, J. Chem. Phys. 146,134114 (14 pages) (2017).
doi:10.1063/1.4979672
162. Time-resolved photoelectron signals from bifurcating electron wavepackets propagated acrossconical intersection in path-branching dynamics.
Yasuki Arasaki and Kazuo Takatsuka, Chem. Phys. 493, 42-48 (2017)
DOI:10.1016/j.chemphysics.2017.06.008
163. Theory of molecular nonadiabatic electron dynamics in condensed phases.
Kazuo Takatsuka, J. Chem. Phys. 147, 174102 (13 pages) (2017).
https://doi.org/10.1063/1.4993240
164. Nonadiabatic electron wavepacket dynamics behind molecular autoionization.
Takahide Matsuoka and Kazuo Takatsuka, J. Chem. Phys. 148, 014106 (15 pages) (2018).
https://doi.org/10.1063/1.5000293
165. On photocatalytic cycle of water splitting with small manganese oxides and the roles of water
cluster as a direct resource of oxygen molecules.
Kentaro Yamamoto and Kazuo Takatsuka, PCCP, 20, 6708-6725 (2018)
DOI:10.1039/c7cP0717j
166. Adiabatic and nonadiabatic dynamics in classical mechanics for coupled fast and slow modes:
sudden transition caused by the fast mode against the slaving principle.
Kazuo Takatsuka, Mol. Phys. (Michael Baer Festschrift issue), 116, 2556-2570 (2018)
DOI:10.1080/00268976.2018.1430389
167. Conical-intersection dynamics and ground-state chemistry probed by extreme-ultraviolet
time-resolved photoelectron spectroscopy
A. von Conta1, A. Tehlar, A. Schletter, Y. Arasaki, K. Takatsuka and H. J. Woerner,
Nature Comm. 9, 3162 (2018)
DOI: 10.1038/s41467-018-05292-4
168. Collision induced charge separation in ground-state water splitting dynamics
Kentaro Yamamoto and Kazuo Takatsuka, PCCP, 20, 12229-12240 (2018).

DOI: 10.1039/c8cp00520f
169. Nonadiabatic nuclear and electronic quantum wavepacket dynamics
Kazuo Takatsuka, Chem. Phys. 515, 52-59 (2018).
https://doi.org/10.1016/j.chemphys.2018.07.006
170. Ab-initio calculation of femtosecond-time-resolved photoelectron spectra of NO2 after
excitation to the A-band
Andres Tehlar, Aaron von Conta,Yasuki Arasaki, Kazuo Takatsuka, and Hans Jakob
Woerner, J. Chem. Phys. 149, 034307 (2018). (13 pages)
DOI: https://doi.org/10.1063/1.5029365
171. Electronic and nuclear flux analysis on nonadiabatic electron transfer reaction: A view fromsingle-configuration adiabatic Born-Oppenheimer representation
Rei Matsuzaki and Kazuo Takatsuka, J. Comput. Chem. (Morokuma memorial issue), 40,
148-163 (2019).
http://dx.doi.org/10.1002/jcc.25557
172. Electronic and nuclear fluxes induced by quantum interference in the adiabatic andnonadiabatic dynamics in the Born-Huang representation.
Rei Matsuzaki and Kazuo Takatsuka, J. Chem. Phys. 150, 014103 (2019). (22 pages)
https://doi.org/10.1063/1.5066571
173. Chemical bonding and nonadiabatic electron
quasi-degenerate excited state manifold of boron clusters.

wavepacket

dynamics

indensely

Yasuki Arasaki and Kazuo Takatsuka, J. Chem. Phys. 150, 114101 (18 pages) (2019)．
https://doi.org/10.1063/1.5094149
174. On the Elementary Chemical Mechanisms of Directional Proton Transfers: A Nonadiabatic
Electron-Wavepacket Dynamics Study.
Kentaro Yamamoto and Kazuo Takatsuka, J. Phys. Chem. A, 123, 4125-4138 (2019).
DOI: 10.1021/acs.jpca.9b01178(open access)175. Relativistic theory of electron-nucleus-radiation coupled dynamics in molecules: Wavepacket
approach.
Kota Hanasaki and Kazuo Takatsuka, J. Chem. Phys. 151, 084102 (25 pages) (2019).
DOI: 10.1063/1.5109272 (open access)176. Relativistic formalism of nonadiabatic electron-nucleus-radiation dynamics in molecules:
Path-integral approach.
Kota Hanasaki and Kazuo Takatsuka, Phys. Rev. A 100, 052501 (26 pages) (2019).
DOI: 10.1103/PhysRevA.100.052501 (open access)177. Binuclear Mn oxo complex as a self-contained photocatalyst in water-splitting cycle: Role ofadditional Mn oxides as a buffer of electrons and protons
Kentaro Yamamoto and Kazuo Takatsuka, J. Chem. Phys. 152, 024115 (21 pages) (2020).
(A part of the JCP Special Topic on Photocatalysis and Photoelectrochemistry)
Doi: 10.1063/1.5139065

178. Maupertuis-Hamilton least action principle in the space of variational parameters for
Schrödinger dynamics; A dual time-dependent variational principle
Kazuo Takatsuka, J. Phys. Comm. 4, 035007 (16 pages) (2020).
DOI: 10.1088/2399-6538/ab7b34 (open access)179. Charge separation and successive reconfigurations of electrons and protons driving
water-splitting catalytic cycle with tetranuclear Mn oxo complex. On the mechanism of water
splitting in PSII.
Kentaro Yamamoto and Kazuo Takatsuka, Phys. Chem. Chem. Phys., 22, 7912-7934(2020) (open) DOI: 10.1039/d0cp00443j
180.

Energy Natural Orbitals
Kazuo Takatsuka and Yasuki Arasaki, J. Chem. Phys. 154, 094103 (2021). (14 pages)(open)
DOI: 10.1063/5.0034810
181.

Electron dynamics in molecular elementary processes and chemical reactions
Kazuo Takatsuka
Bull. Chem. Soc. Jpn. 94, 1421–1477 (2021) (open)
doi:10.1246/bcsj.20200388

182. On the molecular electronic flux: Roles of nonadiabaticity and violation of conservation.
Kota Hanasaki and Kazuo Takatsuka
J. Chem. Phys. 154, 164112 (2021) . (18 pages) (open)
10.1063/5.0049821
183. An orbital picture extracted from correlated electronic wavefunctions forsymmetry-forbidden and nonadiabatic chemical reactions: 70 years of Fukui frontier orbital theory
and beyond.
Kazuo Takatsuka and Yasuki Arasaki,
J. Chem. Phys. 155, 064104 (2021). (18pages) (open)
DOI: 10.1063/5.0059370
184. Time-dependent variational dynamics for nonadiabatically coupled nuclear and electronic
quantum wavepackets in molecules
Kazuo Takatsuka
Eur. Phys. J. D 75, 252 (2021). (22 pages) (open)(Topical issue in honor of Professor Vincent McKoy)
DOI: 10.1140/epjd/s10053-021-00263-9
185. Suppression of charge recombination by auxiliary atoms in photoinduced charge separation
dynamics with Mn oxides: A theoretical study
Y. Ohnishi, K Yamamoto, and K. Takatsuka
Molecules 27, 755 (2022) (18 pages) (open)(Donlad Truhlar issue)
DOI: https://doi.org/10.3390/molecules27030755
186. Spin current in chemical reactions
Kota Hanasaki and Kazuo Takatsuka

Chem Phys. Lett. 793, 139462 (2022) (7 pages)(Kozo Kuchitsu issue)
https://doi.org/10.1016/j.cplett.2022.139462
187. Nature of chemical bond and potential barrier in an invariant energy-orbital picture
Yasuki Arasaki and Kazuo Takatsuka
J. Chem. Phys. 156, 234102 (2022) (20 pages) (11 pages) (open)
DOI: https://doi.org/10.1063/5.0088340
188. Real-time electronic energy current and quantum energy flux in molecules
Kazuo Takatsuka and Yasuki Arasaki
J. Chem. Phys. 157, 244108 (2022) (open)
DOI: 10.1063/5.0131200
189. Quantum chaos in the dynamics of molecules
Kazuo Takatsuka
Entropy, 25, 63 (2023) (52 pages) (open)
https://doi.org/10.3390/e25010063
190. Energy natural orbital characterization of nonadiabatic electron wavepackets in the densely
quasi-degenerate electronic state manifold
Yasuki Arasaki and Kazuo Takatsuka,
J. Chem. Phys. 158, 114102 (2023) (21pages) (open)
https://doi.org/10.1063/5.0139288

191. Electronic-state chaos, intramolecular electronic energy redistribution, and chemical bondingin persisting multidimensional nonadiabatic systems”
Kazuo Takatsuka and Yasuki Arasaki
J. Chem. Phys. 159, 074110 (2023)
doi: 10.1063/5.0159178 （21pages）
192. Schrödinger dynamics in length-scale hierarchy: from spatial rescaling to Huygens-likeproliferation of Gaussian wavepackets
Kazuo Takatsuka J. Phys. A: Math. Theor. 56 (2023) 445302 (22pp)
https://doi.org/10.1088/1751-8121/acfe63
193. Spin current in the early stage of radical reactions and its mechanisms”
Kota Hanasaki and Kazuo Takatsuka
J. Chem. Phys. 159, 144111 (2023)(22pp)
https://doi.org/10.1063/5.0169281

（成書）
１）高塚和夫 「分子の複雑性とカオス」

講談社, 2001 年 6 月．

２）高塚和夫 「化学結合論入門 －量子論の基礎から学ぶ－」 東京大学出版会, 2007 年 9 月．
３）高塚和夫，田中秀樹「分子熱統計力学」 東京大学出版会, 2014 年 11 月．
４）“Chemical Theory beyond the Born-Oppenheimer Paradigm”, K. Takatsuka, T. Yonehara, K.

Hanasaki, Y. Arasaki, (World Scientific, 2015)（訳書）
１）高塚和夫「ファインマン経路積分」（講談社、1995）(原著：L.S. Schulman, "Techniques andapplications of path integration." (Wiley, New York, 1981))（編集）
１）「巨大分子系の計算化学」 （大峯巖，高塚和夫

編集） CSJ カレントレビュー０８， 日本

化学会編 （化学同人，2012）２）「ライブラリ 大学基礎化学」（高塚和夫 編集） 全 16 冊（予定）
年から順次刊行）

サイエンス社（2016