bluuebunny/crossref_metadata_2025 huggingface dataset:
Semi Empirical Study of a System Containing a Six-membered Ring
Authors: Kara H. , Yahsi Y. , Elerman Y. , Elmali A.
Published: February 2015

Semi-empirical AM1 SCF-MO calculations have been used to find the structure optimization and conformational interconversion pathways of a system containing a six-membered ring. The system has the two symmetrical energy-minimum conformations, chair and twist. The chair conformation has the most stable geometry. Some quantum parameters such as HOMO and LUMO energy, the chemical hardness and chemical potential are discussed
High Resolution Spectroscopy of HCN Isotopomers: H13CN, HC15N, and H13C15N in the Ground and First Excited Bending Vibrational State
Authors: Fuchs U. , Brünken S. , Fuchs G.W. , Thorwirth S. , Ahrens V. , Lewen F. , Urban Š. , Giesen T. , Winnewisser G.
Published: February 2015

The eleven energetically lowest pure rotational transitions, J ←J−1 (J =1,2, . . . ,11), of H13CN, H13C15N, and HC15N in the ground and first excited bending state were measured. By operating the Cologne Tetrahertz Wave Spectrometer up to 1 THz in the sub-Doppler mode, a transition frequency accuracy of a few kHz is achieved. These measurements were carried out at frequencies between 80 - 950 GHz. In addition, some transitions of the three isotopomers with rotational quantum numbers J = 20,21,22,23 have been measured in Doppler-limited resolution near 2 THz, using the frequency stabilized Cologne Sideband Spectrometer for Terahertz Applications (COSSTA). Furthermore, direct l-type transitions of H13CN in the first excited bending state with J up to 35 have been measured. These new data are of particular importance, since we discovered highly excited circumstellar H12CN recently. A global fit of the newly enlarged data set together with existing carefully screened ro-vibrational data yields molecular constants which are highly reliable and of great importance both for astrophysical observations and laboratory applications
Exact Solutions to Double and Triple Sinh-Gordon Equations
Authors: Fu Zuntao , Liu Shikuo , Liu Shida
Published: February 2015

In this paper, two transformations are introduced to solve double sinh-Gordon equation and triple sinh-Gordon equation, respectively. It is shown that different transformations are required in order to obtain more kinds of solutions to different types of sinh-Gordon equations. - PACS: 03.65.Ge
On The EPR Parameters of Divalent Cobalt in ZnX (X = S, Se, Te) And CdTe
Authors: Wu Shao-Yi , Dong Hui-Ning
Published: February 2015

The electron paramagnetic resonance (EPR) parameters g and the hyperfine structure constants A of Co2+ in ZnX (X = S, Se, Te) and CdTe are studied, using the perturbation formulas of the EPR parameters for a 3d7 ion in tetrahedra based on two mechanism models. In these formulas, both the contributions from the conventional crystal-field (CF) mechanism and those from the charge-transfer (CT) mechanism are taken into account. According to the investigations, the sign of the g-shift ΔgCT from the CT mechanism is the same as ΔgCF from the CF mechanism, whereas the contributions to the A value from the CF and CT mechanisms have opposite signs. Particularly, the contributions to the EPR parameters from the CT mechanism increase rapidly with increase of the spin-orbit coupling coefficient of the ligand and the covalency effect of the systems, i. e. S2− < Se2− < Te2−.
Theoretical Studies On The Gyromagnetic Factors For Nd3+ In Scheelites-Type ABO4 Compounds
Authors: Wu Shao-Yi , Dong Hui-Ning
Published: February 2015

The gyromagnetic factors for Nd3+ in scheelite-type ABO4 compounds (A = Cd, Ca, Pb, Ba;

B = Mo, W) are theoretically studied by the perturbation formulas of the anisotropic g factors g∥ and g⊥ for a 4f3 ion in tetragonal symmetry. In these formulas, the contributions to the g factors

due to the second-order perturbation terms and the admixtures of various energy levels are taken

into account. The relevant crystal-field parameters are determined by the superposition model and

the local geometrical relationship of the A2+ sites occupied by the impurity Nd3+. The obtained g

factors agree reasonably with the observed values. The discrepancies between theory and experiment

are discussed.
Structural and Physical Properties of τ--(EDO-S,S-DMEDT-TTF) 2(AuBr2)1+Y and τ-(P-S,S-DMEDT-TTF)2(AuBr2)1+Y
Authors: Papavassiliou G. C. , Mousdis G. A. , Anyfantis G. C. , Murata K. , Li L. , Yoshino H. , Tajima H. , Konoike T. , Brooks J. S. , Graf D. , Choi E. S.
Published: February 2015

Some new findings concerning the structural, optical, transport and magnetotransport properties of τ -(EDO-S,S-DMEDT-TTF)2(AuBr2)1+y and τ -(P-S,S-DMEDT-TTF)2(AuBr2)1+y (y ≈ 0.75) are reported. Some similarities and dissimilarities in the properties are discussed. The dissimilarities are more pronounced at low temperatures and high magnetic fields. The results are compared to those obtained of other conducting multilayered systems.
Studies of the Zero-Field Splitting for Mn2+ In 6H-RbMgF3 Crystal
Authors: Zheng Wen-Chen , Mei Yang , Wu Xiao-Xuan , Zhou Qing
Published: February 2015

By using the spin-orbit coupling mechanism and the empirical superposition model, the zero-field splittings D of Mn2+ ions on both Mg2+ sites in hexagonal 6H-RbMgF3 crystal are calculated from the structural data of both Mg2+ sites. The calculated results of both methods confirm the suggestion that Mn2+ in 6H-RbMgF3 occupies the Mg2+ (I) site (which has D3d site symmetry) and the zero-field splitting D of 6H-RbMgF3: Mn2+ is explained reasonably.
Local Heating and Dissociation of Organic Molecules by IR Fields
Authors: Jungclas H. , Schmidt L. , Komarov V.V. , Popova A.M. , Stureiko I. O.
Published: February 2015

A nonstatistical model for internal transition of collective vibrational energy to specific bonds in organic molecules is presented. The model is developed for molecules which contain a chain of identical biatomic dipoles, e.g. C-H groups. Resonant IR fields can induce collective vibrational excitations (excimols) in the dipole chain. The accumulated vibrational energy can be transmitted to particular bonds, which are not part of the chain but close enough for dipole-dipole interactions. Specific properties of such bonds enable a pile up of harvested excimol energy there, thus making dissociation of these bonds a likely exit channel. An analytical expression for the calculation of dissociation probabilities was derived and analysed. It is shown that the dissociation probability strongly depends on the position and orientation of the bond relative to the position and orientation of the dipoles in the chain. The consequences of the presented model were experimentally checked by comparing the fragmentation of the isomers Leucine and Isoleucine. - PACS: 30.00 - 34.10 - 36.40
Semiempirical Method MNDO for the Evaluation of the Effect of Different Substituents at the Imine-Carbon Position on the Acetaldemine-Vinylamine Tauotomerization and Comparison to the Substitution at α-Position
Authors: Al-Omari Hamzeh S. M.
Published: February 2015

MNDO calculations have been employed to study the effect of some substituents of the acetaldemine-vinylamine tautomeric system at the imine-carbon position of CH3CXNH, where X = H, F, CN, NH2, NO2, BH2, CH3 and CF3. It is found that the substitutents F, NH2 and NO2 encourage the formation of the enamine tautomer. The substitutents CN, CH3, CF3 and BH2 encourage the formation of the imine tautomer. Isodesmic reactions, free energy change (ΔG), charge distribution and energy gap (Eg) between HOMO and LUMO were used to prove these findings. Resonance stabilization was a major factor in the determination of the most stable tautomer. These results were compared with previous work on the substitution at the σ -carbon position.
Computerized Symbolic Computation on a Sixth-order Model for Liquid Waves in the Presence of Surface Tension or a Floating Ice
Authors: Tian Bo , Gao Yi-Tian
Published: February 2015

Computerized symbolic computation reflects the rapid expansion of computer sciences in various fields of science and engineering, while the studies on the liquid surfaces for rivers, oceans, aviation kerosene, liquid propellant for rockets, etc., are of current interest. In the presence of surface tension or sea ice, and with symbolic computation, the Hărăgus-Courcelle-Il’ichev model for surface liquid waves is hereby investigated. Several similarity reductions are presented, some of which are explicitly written out as exact analytic solutions having their rational expressions with respect to the dimensionless spatial variables of the model.
Simultaneous Formation of Electric and Magnetic Photon States by Electroweak Symmetry Breaking
Authors: Stumpf H.
Published: February 2015

In order to describe the electromagnetic effects (fields) of simultaneously occurring electric and (hypothetical fermionic) magnetic monopoles, Cabibbo and Ferrari introduced in addition to the conventional electric vector potential a magnetic vector potential, thus leading to electric and magnetic photons. A theoretical confirmation (and justification) of this phenomenological ansatz is provided by the manifold of photon states in de Broglie’s theory of fusion. Lochak showed that in this theory either electric or magnetic photon states can be derived. To study the possibility of the simultaneous existence of electric and magnetic photon states a modern version of de Broglie’s fusion theory is used, which is formulated by means of generalized de Broglie-Bargmann-Wigner equations. It is demonstrated that the corresponding photon equations admit the simultaneous existence of electric and magnetic photon states if the electroweak SU(2)- and CP-symmetry breakings are introduced into these equations. The latter symmetry violations induce violations of the permutation symmetry, which is crucial for the proof of Cabibbo’s and Ferrari’s hypothesis referred to photons with partonic substructure.
New Soliton-like Solutions of Variable Coefficient Nonlinear Schrödinger Equations
Authors: Xuan Heng-Nong , Wang Changji , Zhang Dafang
Published: February 2015

The improved projective Riccati system method for solving nonlinear evolution equations (NEEs) is established. With the help of symbolic computation, one can obtain more exact solutions of some NEEs. To illustrate the method, we take the variable coefficient nonlinear Schrödinger equation as an example, and obtain four families of soliton-like solutions. Eight figures are given to illustrate some features of these solutions.
Theoretical Studies of the EPR Parameters of Nd3+ in LiYF4
Authors: Wu Shao-Yi , Dong Hui-Ning
Published: February 2015

The perturbation formulas of the electron paramagnetic resonance (EPR) parameters g∥, g⊥, A∥ and A⊥ for a 4f3(Nd3+) ion in tetragonal symmetry are established in this work. In these formulas, the contributions to the EPR parameters arising from the second-order perturbation terms and the admixtures of different states are included. Then the above formulas are applied to a tetragonal Nd3+ center in LiYF4, where the related crystal-field parameters are calculated from the superposition model and the local structural parameters of the Y3+ site occupied by the impurity Nd3+. The EPR parameters and the optical spectra within the 4I9/2 and 4I11/2 states obtained in this work agree reasonably with the observed values.
Compacton and Foldon Excitations in the Generalized (2+1)-dimensional Nizhnik-Novikov-Veselov Equation
Authors: Huang Wen-Hua , Zhang Jie-Fang , Qiu Wei-Gang
Published: February 2015

Using the variable separation approach, abundant localized coherent solutions are obtained for the generalized (2+1)-dimensional Nizhnik-Novikov-Veselov (GNNV) equation. Two special types of localized excitations, compactons and foldons, are discussed. The behavior of the interactions for three-compacton solutions and two foldon solutions are investigated, and many interesting interaction properties are revealed. - PACS number: 02.30.Jr, 03.40.Kf, 03.65.Ge,05.45.Yv,03.65.-w
Dynamics of Bright Solitary-waves in a General Fifth-order Shallow Water-wave Model
Authors: Hong Woo-Pyo
Published: February 2015

New analytic sech2-type traveling solitary-wave solutions, satisfying zero background at infinity, of a general fifth-order shallow water-wave model are found and compared with previously obtained non-zero background solutions. The allowed coefficient regions for the solitary-wave solutions are classified by requiring the wave number and angular frequency to be real. Detailed numerical simulations are performed to demonstrate the stability of the solitary-waves and to show the soliton-like behavior of two interacting solitary-waves. For a large nonlinear term we show the formation of a bounded state of two solitary-waves, called bion, which travels as a single coherent structure. - PACS numbers: 03.40.Kf, 02.30.Jr, 47.20.Ky, 52.35.Mw
Unsteady Heating of Rayleigh-Benard Convection
Authors: Bhadauria B. S.
Published: February 2015

The linear thermal instability of a horizontal fluid layer with time-periodic temperature distribution is studied with the help of the Floquet theory. The time-dependent part of the temperature has been expressed in Fourier series. Disturbances are assumed to be infinitesimal. Only even solutions are considered. Numerical results for the critical Rayleigh number are obtained at various Prandtl numbers and for various values of the frequency. It is found that the disturbances are either synchronous with the primary temperature field or have half its frequency. - 2000 Mathematics Subject Classification: 76E06, 76R10.
MINDO-Forces Study on the Substituent Effect in the Keto-Enol Tautomerism of Acetyl Derivatives
Authors: Al-Halasah Wasim F. , Mahasnah Ali , Khalil Salim M.
Published: February 2015

MINDO-Forces calculations with complete geometry optimization have been performed on acetaldehyde, vinyl alcohol and acetyl derivatives CH3COX(X=H, F, OH, CN, NH2, NO2 , CH3 , CF3,OCH3). It was found that acetaldehyde is more stable than vinyl alcohol by 10.451 kcal/mol. Thermodynamically, keto tautomers are more stable than their enol counterparts. This agrees with theoretical calculations. The electron releasing substituents tend to stabilize keto tautomers, while the electron withdrawing substituents tend to destabilize the keto tautomers, relative to the parent. Geometrical parameters, heats of formation, electron densities, Gibbs free energies and orbital energies (HOMO-LUMO) are reported.
Nonlinear Differential Equations With Exact Solutions Expressed Via The Weierstrass Function
Authors: Kudryashov Nikolai A.
Published: February 2015

A new problem is studied, that is to find nonlinear differential equations with special solutions expressed via the Weierstrass function. A method is discussed to construct nonlinear ordinary differential equations with exact solutions. The main step of our method is the assumption that nonlinear differential equations have exact solutions which are general solution of the simplest integrable equation. We use the Weierstrass elliptic equation as building block to find a number of nonlinear differential equations with exact solutions. Nonlinear differential equations of the second, third and fourth order with special solutionsexpressed via theWeierstrass function are given. - PACS: 02.30.Hq (Ordinary differential equations)
Theoretical Investigations Of The Spin Hamiltonian Parameters Of Zrsio4:Np4+
Authors: Wu Shao-Yi , Dong Hui-Ning
Published: February 2015

In this work, the spin Hamiltonian (SH) parameters g|| and g⊥, and the hyperfine structure constants A|| and A⊥ for ZrSiO4:Np4+ are investigated on the basis of the perturbation formulas of these parameters for a 5f3 ion in tetragonal (D2d) symmetry. In these formulas, the contributions to the SH parameters from the second-order perturbation terms, the admixtures of various energy levels and the covalency effect are taken into account. The related crystal-field parameters are calculated from the superposition model and the local structural data of the Zr4+ site occupied by the impurity Np4+. The calculated SH parameters agree reasonably with the experimental data. The validity of the theoretical results is discussed.
The Temporal Dipole Moment Of Solute Molecules Undergoing Charge Transfer
Authors: Tomin V. I. , Krzysztofowicz A.
Published: February 2015

Important information about a geometrical transformation of solute molecules undergoing charge transfer in the excited state could be obtained from the knowledge of its dipole moment change in time, while experimental methods allow to obtain only stationary values of dipole moments for both the local excited and the charge transfer states. On the basis of the theory of solvatochromism the relation for a time dependence of dipole moment on the correlation function for instant spectra kinetics has been deduced. Time dependence of the electric dipole moment of dimethylaminobenzonithryle in a polar solvent is presented. The initial and the final values of the dipole moments are close to those obtained by means of stationary spectroscopy methods.
Synthetic, Infrared And Nmr (1H And 13C) Spectral Studies Of N-(Substituted Phenyl)-Methanesulphonamides
Authors: Jayalakshmi K. L. , Gowda B. Thimme
Published: February 2015

Twenty two N-(substituted phenyl)-methanesulphonamides of the general formula, CH3SO2NHR, where R = 4-XC6H4(X = H, CH3, F, Cl, Br or NO2), i-XC6H4(X=CH3, Cl orNO2 and i=2 or 3) and i, j-X2C6H3(i, j-X2 = 2,3-(CH3)2, 2,4-(CH3)2, 2,5-(CH3)2, 2,6-(CH3)2, 3,5-(CH3)2, 2,3-Cl2, 2,4- Cl2, 2,5-Cl2, 2,6-Cl2 or 3,4-Cl2) were prepared, characterized and their infrared spectra in the solid state and the NMR (1H and 13C) spectra in solution studied. The N-H stretching vibrations absorb in the range, 3298 - 3232 cm−1. Asymmetric and symmetric SO2 stretching vibrations appear as strong absorptions in the ranges, 1331 - 1317 cm−1 and 1157 - 1139 cm−1, respectively. The sulphonamides exhibit S-N stretching vibrations in the range, 926 - 833 cm−1. The effect of substitution in the phenyl ring in terms of electron withdrawing and electron donating groups is non-systematic. The 1H and 13C chemical shifts of N-(substituted phenyl)-methanesulphonamides are assigned to various protons and carbons of the compounds. Further, incremental shifts of the ring protons and carbons due to CH3SO2- and CH3SO2NH- groups in the N-(phenyl)-methanesulphonamide are computed and used to calculate the 1H and 13C chemical shifts of various protons and carbons of N-(substituted phenyl)-methanesulphonamides, by adding substituent contributions to the corresponding aromatic proton or carbon chemical shifts of either aniline, substituted anilines, benzene or substituted benzenes, in different ways, as per the principle of substituent addition. The computed values by different procedures agree well with each other and with the experimental chemical shifts. The correlation of these incremental shifts with the Hammett substituent parameters is poor.
Quantum Chemistry Simulation of 60-Fullerene Interaction under External Pressure
Authors: Khavryutchenko Alexey V. , Khavryutchenko Vladimir D.
Published: February 2015

The results of the interaction of two 60-fullerene molecules interaction under external pressure, studied by a semi-empirical PM3 quantum chemical method, are reported. A set of 15 space structures of 60-fullerene dimers from the simplest one up to partially graphitized material has been simulated. Calculated pressures referring to the dimers’ formation reproduce the experimental order of magnitude rather well. The dependences of the heat of formation and the force ballancing the applied pressure versus compression have been determined. A mechanism of the dimerization is proposed.
Electrical Conductivity of Molten LaBr3 and LaBr3–MBr Binary Mixtures
Authors: Ziolek B. , Rycerz L. , Gadzurica S. , Ingier-Stocka E. , Gaune-Escardb M.
Published: February 2015

The electrical conductivity of liquid binary LaBr3-alkali metal bromide mixtures was measured as function of the temperature over the whole composition range. Prior to these measurements, LaBr3 was reinvestigated because of the discrepancies in the literature values. The classical Arrhenius equation did not stand for any individual mixture. These results were discussed in terms of complex formation in the melts.
Studies of EPR Parameters and Local Structure for Cr3+ in NaInS2 Crystal
Authors: Mei Yang , Zheng Wen-Chen , Wu Xiao-Xuan , Zhoua Qing
Published: February 2015

The EPR parameters (zero-field splitting D and g factors g‖, g⊥) of Cr3+ in a NaInS2 crystal are calculated from high-order perturbation formulas based on the two spin-orbit coupling parameter model for the EPR parameters of 3d3 ions in trigonal octahedral sites. In the calculations, both the contribution to EPR parameters from the spin-orbit coupling parameter of the central 3d3 ion and that of ligands are considered. From the calculations it is found that, to explain reasonably the EPR parameters, the local structure (in particular the local trigonal distortion angle θ ) in the vicinity of the Cr3+ impurity is different from the corresponding structure in the host crystal. The change of the local angle θ with temperature is also obtained from the temperature dependence of zero-field splitting. The results are discussed.
Thermodynamic Quantities of Redlich-Kwong Gases in Isobaric Processes of Coexistence of Two Phases
Authors: Matsumoto Akira
Published: February 2015

The coexistence of gaseous and liquid phases in an isobaric process are investigated by applying the thermodynamic functions of the Redlich-Kwong equation. The boiling temperatures and the enthalpy changes of vaporization of 45 substances are obtained by numerical calculations. The results agree with the experimental data within a few percent for the 45 considered substances. Some thermodynamic quantities for C3H6 at 1 atm are calculated numerically as a function of T and drawn graphically. The Gibbs free energy indicates a polygonal line; entropy, volume and enthalpy jump from the liquid to the gaseous phase at the boiling point. The heat capacity does not diverge to infinity but shows a finite jump at the boiling point. This suggests that a first-order phase transition may occur at the boiling point.
Coulometric Study of the Ubiquinone,0 Interaction with Nucleic Acid Bases
Authors: Shanshal Muthana , Al-Ani Wathah G. M.
Published: February 2015

The change in the number of reduction electrons of ubiquinone,0 (7.5・10−6 mol/l) due to the presence of nucleosides or nucleic acid bases is measured coulometrically. The number of the reduction electrons varies from 2 - 1.72. The results are explained in terms of molecular interactions present between the two components of the mixture even at low concentrations.
Investigations of the EPR Parameters and Defect Structures of Two Types of Trigonal Cr3+ Centers in CsMgCl3, CsMgBr3 and CsCdBr3 Crystals
Authors: He Lv , Wu Xiao-Xuan , Zheng Wen-Chen , Mei Yang
Published: February 2015

The EPR g factors g||, g⊥ and zero-field splitting D of trigonal Cr3+-M+ (M+ = Li+, Cu+, Na+) and Cr3+-VB-M3+ (M3+ = Cr3+, In3+, Sc3+, Y3+, Lu3+; VB denotes the B2+ vacancy) centers in some CsBX3 (B = Mg, Cd; X = Cl, Br) crystals are calculated from high-order perturbation formulas based on the two-spin-orbit coupling parameter model of the 3d3 ion in trigonal symmetry. From the calculations, these EPR parameters are reasonably explained and the local lattice distortions caused by the charge compensators M+ or VB are estimated. The results are discussed.
The Electrical Conductivity of the Molten Binary Systems CO(NH2)2-MNO3 (M = Li, Na, NH4)
Authors: Yang Chao-Chen , Shu Min-Fong , Cheng Po-Yuan
Published: February 2015

The electrical conductivity of molten CO(NH2)2-MNO3 (M = Li, Na, NH4) with various nitrate contents has been measured at 358 - 393 K. For Li and Na the conductivity increased with increasing concentration of urea [CO(NH2)2], whereas for NH4 the conductivity decreased with increasing concentration of urea. The relationship between the conductivity and the temperature can be expressed by κ = κo exp(−Eκ /RT). For the mole fractions 0.7, 0.8, and 0.9 of urea, the activation energies Eκ are 31.28, 25.91, and 22.96 kJ/mol for the CO(NH2)2-LiNO3 system, and 32.64, 30.51, and 25.40 kJ/mol for the CO(NH2)2-NaNO3 system, whereas for the mole fractions 0.5, 0.7, and 0.8 of urea the activation energies are 20.39, 19.73, and 18.95 kJ/mol for the CO(NH2)2-NH4NO3 system. The more stable the forming complex is, the lower is the conductivity. The conductivities are in the order CO(NH2)2-NH4NO3 > CO(NH2)2-NaNO3 > CO(NH2)2-LiNO3.
Electrodeposition of Magnetic Films of Co-Zn in ZnCl2-DMSO2-CoCl2 Molten Salt Electrolytes
Authors: Yang Chao-Chen , Shu Min-Fong
Published: February 2015

The electrodeposition of magnetic films of Co-Zn in zinc chloride-dimethylsulfone (ZnCl2- DMSO2) molten salt electrolytes with added CoCl2 has been studied. The phase diagram of ZnCl2- DMSO2 molten salts was determined by differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). Various compositions of alloys with different deposition potentials on the electrode surface have been studied by cyclic voltammetry. Either the constant potential method or the pulse potential method of plating can be used for electrodepositing Co-Zn thin films. The surface morphologies and magnetic properties have been studied. It has been shown that compact needle-type Co-Zn thin films are obtained at a constant potential of −0.1 V. Compact and uniform Co-Zn thin films are obtained by pulse electrodeposition. The magnetic properties of these films show higher coercive forces (Hc) and smoother domains than those obtained by the constant potential method.
Bell-CHSH Inequality and Genetic Algorithms
Authors: Steeb Willi-Hans , Hardy Yorick , Stoop Ruedi
Published: February 2015

We apply genetic algorithms to find the value where the CHSH inequality is violated.
Energy Spectrum of Carriers in a Kane-type Semiconductor Anti-wire
Authors: Çakmak Seyfettin
Published: February 2015

The electronic states of a Kane-type semiconductor anti-wire with and without a magnetic field are theoretically investigated. The eigenvalues and eigenstates of Kane’s Hamiltonian are obtained. The calculations are performed for a hard-wall confinement potential, and electronic states are obtained as functions of the magnetic field applied along the cylinder axis. The size dependences of the effective g-value in InSb for electrons and light holes are calculated. The effective g-values of the electrons and light holes decreased with decreasing anti-wire radius.
Investigations on the Hyperfine and Superhyperfine Interaction Parameters for Cs2GeF6:Mn4+
Authors: Wu Shao-Yi , Gao Xiu-Ying , Dong Hui-Ning
Published: February 2015

The hyperfine structure constant A and the superhyperfine interaction parameters Aʹ and Bʹ of Cs2GeF6:Mn4+ are theoretically studied by the cluster approach. The orbital mixing coefficients and the unpaired spin densities in 2s, 2pσ and 2pπ fluorine orbitals are obtained from the optical spectra and the impurity-ligand distance of the studied system. Based on a uniform scheme, the parameters A, Aʹ and Bʹ (as well as the g factor) are reasonably explained. The results are discussed, and the unpaired spin densities of the 2s, 2pσ and 2pπ orbitals of the ligand F− are compared with those in previous works.
The Millimeterwave Spectrum of Four Rare Ketene Isotopomers
Authors: Guarnieri Antonio
Published: February 2015

The pure rotational spectra in the ground vibrational state of (1,2-13C)ketene, H2
13C=13CO, (D2,1-13C)ketene, D2C=13CO, (D2,2-13C)ketene, D2
13C=CO, and (D2,18O)ketene, D2C=C18O, have been observed in the frequency region 200 - 350 GHz. All the spectral lines have been measured in natural abundances with a source modulated millimeterwave spectrometer.

From the measured R-branch transitions a set of rotational and centrifugal distortion constants for each isotopomer could be derived, using the Watson S-reduction formalism. Further, the rotational spectra of the two isotopomers (4,5-D)ketene, D2CCO, and (4-D)ketene, DHCCO, which were already measured several years ago, have been extended to higher J-values and higher frequencies, as it is the case for all investigated isotopomers of this work. As a result of these studies a calculation of a mass-dependent structure will be the topic of a next paper.
FT-IR Spectroscopic Study of 1,5-Pentanedithiol and 1,6-Hexanedithiol Adsorbed on NaA, CaA and NaY Zeolites
Authors: Öztürk Nuri , Çırak Çağrı , Bahçeli Semiha
Published: February 2015

The adsorption of 1,5-pentanedithiol (1,5-PDT) and 1,6-hexanedithiol (1,6-HDT) in liquid phases on NaA (or 4A-type), CaA (or 5A-type) and NaY zeolites has been studied by using infrared spectroscopy. From the IR spectra it is found that the peak positions of the symmetric as well as the antisymmetric modes of the methylene (CH2) groups are observed at almost the same band values for the title dithiolates adsorbed on the A-type and NaY zeolites. On the other hand, the weak SH stretching vibration, observed for all samples, can be attributed to the sulphure atoms of 1,5-PDT and 1,6-HDT coordinatively adsorbed on cationic sites of the zeolites.
An IR Study of Benzoyl Chloride Adsorbed on KA, NaA, and CaA Zeolites
Authors: Bardakçı B. , Bahçeli Semiha
Published: February 2015

Infrared spectroscopy has been used to investigate the adsorption of liquid benzoyl chloride on A-type zeolites. The data show that at room temperature the Fermi resonance phenomenon occurs in the adsorption on KA, NaA and CaA zeolites which are little acidic aluminosilicates.
High-temperature Calorimetry of Liquid Gd–Si and Y–Si Alloys
Authors: Kanibolotsky Dmitry S. , Bieloborodovaa Olena A. , Lisnyak Vladyslav V.
Published: February 2015

Molten Gd-Si and Y-Si alloys were examined calorimetrically at 1760 and 1770 K, respectively. The partial enthalpies of mixing of gadolinium (Δmix H̅Gd), yttrium (Δmix H̅Y) and silicon (Δmix H̅Si) were measured. The integral enthalpy of mixing (ΔmixH) was calculated by Darken’s method. The available thermodynamic data of liquid (Gd,Y)-Si alloys were compared. The partial enthalpies of mixing of Gd and Y, and appropriate integral enthalpies of mixing, were described by polynomial dependencies versus mole fraction of Gd or Y.
Variable Separation Solutions for the (2+1)-Dimensional Breaking Soliton Equation
Authors: Hu Ya-Hong , Lan Jia-Cheng , Ma Zheng-Yi
Published: February 2015

With the variable separation approach and based on the general reduction theory, we successfully obtain the variable separation solutions for the (2+1)-dimensional breaking soliton equation using of the projective Riccati equation. Based on one of the variable separation solutions and by selecting appropriate functions, a new type of interaction between the multi-valued and the single-valued solitons, that is a compacton-like semi-foldon and a 4-compacton, is investigated.
Theoretical Explanation of the EPR Parameters of Tetragonal Ti3+ Centers in ZnSe and CdS0.75Se0.25 Semiconductors
Authors: Wu Xiao-Xuan , Feng Wen-Ling , Zhou Qing , Zheng Wen-Chen
Published: February 2015

The electron paramagnetic resonance (EPR) parameters (g factors g||, g⊥ and hyperfine structure

constants A||, A⊥) of the tetragonal Ti3+ centers in ZnSe and CdS0.75Se0.25 semiconductors are calculated from high-order perturbation formulas based on the cluster approach. In these formulas, both

the contribution from the spin-orbit coupling parameters of the central 3dn ion and that of ligands are

considered. The calculated results show reasonable agreement with the observed values. The defect

structures of the tetragonal Ti3+ centers in both semiconductors caused by the static Jahn-Teller effect

are suggested
Effect of Nonlinear Gradient Terms on the Dynamics of Solitons in the Cubic-Quintic Complex Ginzburg-Landau Equation
Authors: Hong Woo-Pyo
Published: February 2015

The modulational instability of the one-dimensional cubic-quintic complex Ginzburg-Landau equation with the nonlinear gradient terms is investigated. The presence of the nonlinear gradient terms modifies the modulational instability gain spectrum. We numerically investigate the dynamics of modulational instability in the presence of the nonlinear gradient terms. It is found that they introduce more interactions (both elastic and inelastic) dynamics to the solitons generated by the modulational instability. The signs of the gradient terms determine the propagation direction of the soliton. - PACS numbers: 42.65.Tg, 42.81Dp, 42.65.Sf.
A New Class of (2+1)-Dimensional Combined Structures with Completely Elastic and Non-Elastic Interactive Properties
Authors: Bai Cheng-Lin , Bai Cheng-Jie , Zhao Hong
Published: February 2015

Taking the new (2+1)-dimensional generalized Broer-Kaup system as an example, we obtain an exact variable separation excitation which can describe some quite universal (2+1)-dimensional physical models, with the help of the extended homogeneous balance method. Based on the derived excitation, a new class of combined structures, i. e., semifolded solitary waves and semifoldons, is defined and studied. The interactions of the semifolded localized structures are illustrated both analytically and graphically. - PACS numbers: 05.45.Yv, 02.30.Jr, 02.30.Ik
Nonlinear Correction Effects on Transverse Dust Lattice Waves in Dusty Plasmas
Authors: Chang Won-Seok , Jung Young-Dae
Published: February 2015

The nonlinear correction effects on the transverse dust lattice mode wave are investigated in dusty plasmas. It is shown that the nonlinear correction effects on the dispersion relation increase with decreasing a/λD, where a is the spacing of dust grains and a/λD is the Debye length. It is also found that the nonlinear correction effects enhance the frequency of the transverse dust lattice wave.
Theoretical Study of the Local Lattice Distortion at the Trigonal Cr3+ Center in BiI3
Authors: Wu Shao-Yi , Gao Xiu-Ying , Dong Hui-Ning
Published: February 2015

The local lattice distortion at the trigonal Cr3+ center in BiI3 is theoretically studied by the perturbation formulas of the EPR parameters for a 3d3 ion in trigonal symmetry, based on the cluster approach. In these formulas the contributions from the s-orbitals of the ligands, which were often ignored, are taken into account. It is found that the local angle β (between the direction of the impurityligand bonding R and the C3 axis) in the impurity center is smaller than the host angle βH in the pure crystal. The calculated EPR parameters are improved compared to those in absence of the ligand s-orbital contributions. The local lattice distortion obtained in this work is discussed.
The g Factors and Defect Structure of Orthorhombic Dy3+ Ions in CdF2 Crystals
Authors: Dong Hui-Ning , Wu Shao-Yi , Chen Wei-Dong , Li Deng-Feng
Published: February 2015

The electronic paramagnetic resonance g factors gx, gy and gz of an orthorhombic Dy3+ center in CdF2 are studied by the perturbation formulae of the g factors for a 4f9 ion in orthorhombic symmetry. In these formulae, the contributions to g factors due to J-mixing among the ground 6H15/2, the first excited 6H13/2 and the second excited 6H11/2 states via crystal-field interaction, lead to admixtures among the states with the same J-value via spin-orbit coupling. In addition, the admixtures between the lowest Kramers doublet Γγ and other 20 Kramers doublets Γ x within the states 6HJ (J = 15/2, 13/2 and 11/2) via crystal-field and orbital angular momentum interactions are considered. In the above orthorhombic center, the impurity Dy3+ is associated with co-doped crystals with alkali metal ions in the [110] axis. By analyzing the g factors, we find that the impurity Dy3+ ion does not reside in the ideal Cd2+ site but moves towards the co-doped alkali metal ion along the [110] direction by a displacement Δ Z ≈ 0.272 Å.
On Modified and Reverse Wiener Indices of Trees
Authors: Zhang Bing , Zhou Bo
Published: February 2015

The Wiener index is a well-known measure of graph or network structures with similarly useful variants of modified and reverse Wiener indices. The Wiener index of a tree T obeys the relation W(T)=

nT,1(e)·nT,2(e) where nT,1(e) and nT,2(e) are the number of vertices of T lying on the two sides of the edge e, and where the summation goes over all edges of T. The λ -modified Wiener index is defined as mWλ (T) =

[nT,1(e)·nT,2(e)]λ . For each λ > 0 and each integer d with 3 ≤ d ≤ n− 2, we determine the trees with minimal λ -modified Wiener indices in the class of trees with n vertices and diameter d. The reverse Wiener index of a tree T with n vertices is defined as Λ(T)=½n(n-1)d(T)-W(T), where d(T) is the diameter of T. We prove that the reverse Wiener index satisfies the basic requirement for being a branching index.
The Response of Nonlinear Single-Degree-of-Freedom Systems to Modulated High-Frequency Input
Authors: El-Bassiouny Atef F.
Published: February 2015

In this paper we study the response of single-degree-of-freedom with cubic, quartic and quintic nonlinearities to an amplitude-modulated excitation whose carrier frequency is much higher than the natural frequency of the system. The only restriction on the amplitude modulation is that it contains frequencies much lower than the carrier frequency of the excitation. The method of multiple scales is used to derive two coupled first-order ordinary differential equations that describe the evolution of the amplitude and phase with damping, nonlinearities and resonances. The evolution equations are used to determine the steady-state motions, while representative frequency-response curves are presented for each resonance. Stability analysis of the amplitude and phase modulation equations for both cases are performed. The bending of the response curves leads to multi-valued solutions and hence to jump phenomena.
Structural Studies on N-(2,4,6-Trimethylphenyl)-methyl/ chloro-acetamides, 2,4,6-(CH3)3C6H2NH-CO-CH3–yXy (X = CH3 or Cl and y = 0, 1, 2)
Authors: Gowda Basavalinganadoddy Thimme , Kožíšek Jozef , Fuess Hartmut
Published: February 2015

TMPA

The effect of substitutions in the ring and in the side chain on the crystal structure of N- (2,4,6-trimethylphenyl)-methyl/chloro-acetamides of the configuration 2,4,6-(CH3)3C6H2NH-COCH3− yXy (X = CH3 or Cl and y = 0,1, 2) has been studied by determining the crystal structures of N-(2,4,6-trimethylphenyl)-acetamide, 2,4,6-(CH3)3C6H2NH-CO-CH3 (); N-(2,4,6- trimethylphenyl)-2-methylacetamide, 2,4,6-(CH3)3C6H2NH-CO-CH2-CH3 (TMPMA); N-(2,4,6- trimethylphenyl)-2,2-dimethylacetamide, 2,4,6-(CH3)3C6H2NH-CO-CH(CH3)2 (TMPDMA) and N-(2,4,6-trimethylphenyl)-2,2-dichloroacetamide, 2,4,6-(CH3)3C6H2NH-CO-CHCl2 (TMPDCA). The crystallographic system, space group, formula units and lattice constants in Å are: TMPA: monoclinic, Pn, Z = 2, a = 8.142(3), b = 8.469(3), c = 8.223(3), β = 113.61(2)◦; TMPMA: monoclinic, P21/n, Z = 8, a = 9.103(1), b = 15.812(2), c = 16.4787(19), α = 89.974(10)◦, β = 96.951(10)◦, γ =89.967(10)◦; TMPDMA: monoclinic, P21/c, Z = 4, a =4.757(1), b= 24.644(4), c =10.785(2), β = 99.647(17)◦; TMPDCA: triclinic, P¯1, Z = 2, a = 4.652(1), b = 11.006(1), c = 12.369(1), α = 82.521(7)◦, β = 83.09(1)◦, γ = 79.84(1)◦. The results are analyzed along with the structural data of N-phenylacetamide, C6H5NH-CO-CH3; N-(2,4,6-trimethylphenyl)-2-chloroacetamide, 2,4,6-(CH3)3C6H2NH-CO-CH2Cl; N-(2,4,6-trichlorophenyl)-acetamide, 2,4,6-Cl3C6H2NH-COCH3; N-(2,4,6-trichlorophenyl)-2-chloroacetamide, 2,4,6-Cl3C6H2NH-CO-CH2Cl; N-(2,4,6-trichlorophenyl)- 2,2-dichloroacetamide, 2,4,6-Cl3C6H2NH-CO-CHCl2 and N-(2,4,6-trichlorophenyl)- 2,2,2-trichloroacetamide, 2,4,6-Cl3C6H2NH-CO-CCl3. TMPA, TMPMA and TMPDCA have one molecule each in their asymmetric units, while TMPDMA has two molecules in its asymmetric unit. Changes in the mean ring distances are smaller on substitution as the effect has to be transmitted through the peptide linkage. The comparison of the other bond parameters reveal that there are significant changes in them on substitution.
The Effects of Higher-Order Approximations in a Fluid-Filled Elastic Tube with Stenosis
Authors: Demiray Hilmi
Published: February 2015

Treating arteries as thin-walled prestressed elastic tubes with a narrowing (stenosis) and blood as an inviscid fluid, we study the propagation of weakly nonlinear waves in such a fluid-filled elastic tube by employing the reductive perturbation method in the long wave approximation. It is shown that the evolution equation of the first-order term in the perturbation expansion may be described by the conventional Korteweg-de Vries (KdV) equation. The evolution equation for the second-order term is found to be the linearized KdV equation with a nonhomogeneous term, which contains the contribution of the stenosis. A progressive wave type solution is sought for the evolution equation, and it is observed that the wave speed is variable, which results from the stenosis. We study the variation of the wave speed with the distance parameter τ for various amplitude values of the stenosis. It is observed that near the center of the stenosis the wave speed decreases with increasing stenosis amplitude. However, sufficiently far from the center of the stenosis stenosis amplitude becomes negligibly small.
Pair Annihilation Effects on Lower Hybrid Oscillation in Semi-Bounded Magnetized Dusty Pair Plasmas
Authors: Kim Hwa-Min , Jung Young-Dae
Published: February 2015

The electron-positron pair annihilation effects on the electrostatic hybrid resonance oscillation are investigated in semi-bounded magnetized dusty pair plasmas. The surface wave dispersion relation is obtained by the plasma dielectric function with the specular reflection condition. The result shows the existence lower hybrid resonance oscillation modes in semi-bounded dusty pair plasmas. It is found that the electron-positron annihilation events enhance the lower hybrid resonance oscillation frequency. It is also found that the lower hybrid resonance frequency decreases with increasing the ratio of the positron density to the electron density. In addition, the lower hybrid resonance frequency decreases with increasing the strength of the magnetic field
Quantum Chemical Analysis of the Dielectric Constant Concept at Atomic Scale: an Interaction of Probing Point Charges with Silica Cristobalite-Like Cluster
Authors: Khavryuchenko Volodymyr D. , Khavryuchenko Oleksiy V. , Lisnyak Vladyslav V.
Published: February 2015

The quantum chemically simulated interaction of probing point charges with the silica cristobalite-like cluster Si48O122H52 [= Si48O70(OH)52] proves that the macroscopic dielectric constant can not be used at atomic scale distances due to quantum chemical interactions.
Effect of Substitution on the Molecular Geometry of N-(2/3/4-Substituted-phenyl)-2,2-dichloro-acetamides, 2/3/4-XC6H4NH-CO-CHCl2 (X = CH3 or Cl)
Authors: Gowda Basavalinganadoddy Thimme , Paulus Helmut , Kožíšek Jozef
Published: February 2015

2MPDCA

The effect of ring substitution on the molecular geometry of amides of the type 2/3/4-XC6H4NHCO- CHCl2 (X = CH3 or Cl) has been studied by determining the crystal structures of the compounds N-(2-methylphenyl)-2,2-dichloro-acetamide, 2-CH3C6H4NH-CO-CHCl2 (); N-(3-methylphenyl)- 2,2-dichloro-acetamide, 3-CH3C6H4NH-CO-CHCl2 (3MPDCA) and N-(3-chlorophenyl)- 2,2-dichloro-acetamide, 3-ClC6H4NH-CO-CHCl2 (3CPDCA). The results are analyzed along with our earlier crystal structures of the amides N-(phenyl)-2,2-dichloro-acetamide, C6H5NH-COCHCl2 (PDCA); N-chloro-N-(phenyl)-2,2-dichloro-acetamide, C6H5NCl-CO-CHCl2 (NCPDCA); N-(4-methylphenyl)-2,2-dichloro-acetamide, 4-CH3C6H4NH-CO-CHCl2 (4MPDCA); N-(2-chlorophenyl)- 2,2-dichloro-acetamide, 2-ClC6H4NH-CO-CHCl2 (2CPDCA); N-(4-chlorophenyl)-2,2-dichloro- acetamide, 4-ClC6H4NH-CO-CHCl2 (4CPDCA). The results have also been compared and correlated with the crystal structure data of trichloro-acetamide analogues of the type 2/3/4- XC6H4NH-CO-CCl3 (X = CH3 or Cl): N-(phenyl)-2,2,2-trichloro-acetamide, N-(2-methylphenyl)- 2,2,2-trichloro-acetamide, N-(3-methylphenyl)-2,2,2-trichloro-acetamide, N-(4-methylphenyl)- 2,2,2-trichloro-acetamide, N-(2-chlorophenyl)-2,2,2-trichloro-acetamide, N-(3-chlorophenyl)-2,2,2- trichloro-acetamide, N-(4-chlorophenyl)-2,2,2-trichloro-acetamide, N-chloro-N-(phenyl)-2,2,2-trichloro- acetamide and N-(phenyl)-acetamide. The crystal system, space group, formula units and lattice constants in Å of the new structures are: 2MPDCA: monoclinic, P21/n, Z = 4, a = 4.7059(5), b = 11.600(1), c = 18.918(2), β = 94.702(9)° ; 3MPDCA: orthorhombic, P212121, Z = 4, a = 4.759(1), b = 10.543(3), c = 20.205(5); 3CPDCA: orthorhombic, Pnma, Z = 4, a = 9.935(1), b = 6.997(1), c = 14.140(2). 2MPDCA, 3MPDCA and 3CPDCA show a molecule each in their asymmetric units, in agreement with the observed 35Cl NQR spectra of the compounds
Studies of the Spin Hamiltonian Parameters and the Local Structure of Tetragonal Zr3+ Centers in Orthophosphate MPO4 (M = Sc, Lu, Y) Crystals
Authors: Qu Gui-Qiang , Fang Wang , Zhenga Wen-Chen
Published: February 2015

The spin Hamiltonian parameters (g factors g||, g⊥ and hyperfine structure constants A||, A⊥) of Zr3+ on the tetragonal M3+ (M = Sc, Lu, Y) sites of zircon-type orthophosphate MPO4 crystals are calculated by high-order perturbation formulas of d1 ions in tetragonal symmetry. The crystal-field parameters are estimated by the superposition model and reasonable local structural data of impurity centers. The results show good agreement with the experimental values. It appears that in the case of size mismatch, the explanation of the spin Hamiltonian parameters of a paramagnetic impurity in crystals should take the impurity-induced local lattice relaxation into account.
Investigation of the Local Geometry and EPR Parameters of V3+ and Cr4+ Centers in Al2O3 Crystals
Authors: Feng Wen-Lin , Wu Xiao-Xuan , Wang Fang , Zheng Wen-Chen
Published: February 2015

The EPR parameters (zero-field splitting D and g factors g||, g⊥) of 3d2 V3+ and Cr4+ centers in Al2O3 crystals are calculated by using the diagonalization of the complete energy matrix for 3d2 ions in trigonal symmetry. The crystalfield parameters are estimated for the superposition model related to the local geometry (or structure) of the impurity centers. From the calculations, the EPR parameters for both impurity centers are explained and the local structures (characterized

by the impurity displacement Δz along the C3 axis and the displacement Δx of O2− ions in the oxygen triangle between the impurity and the vacant oxygen octahedron along the x-axis, resulting from the electrostatic repulsive force and the electronic cloud overlap) of these impurity centers are estimated. The results are discussed.
Supersymmetric Hamilton Operator and Entanglement
Authors: Steeb Willi-Hans , Hardy Yorick
Published: February 2015

We study the entanglement of Fermi particles of a supersymmetric Hamilton operator given by a simple Fermi-Bose system
Analytical Evaluation of Two-Center Franck-Condon Overlap Integrals over Harmonic Oscillator Wave Function
Authors: Guseinov Israfil I. , Mamedov Bahtiyar A. , Ekenoğlu Arife S.
Published: February 2015

A unified treatment of Franck-Condon (FC) overlap integrals with arbitrary values of parameters is described. These integrals are represented in terms of binomial coefficients. For quick calculations, the binomial coefficients are stored in the memory of the computer. Therefore, the CPU time has been greatly reduced. Numerical results presented agree excellently with those obtained in the literature