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time-correlation function and average energy of molecules in presence of Deng-Fan potential in a moving boundary

NONLINEAR DYNAMICS 2022年第2期110卷 1597-1612页

作者： Nath, Debraj Roy, Amlan K. Vivekananda Coll Dept Math Kolkata 700063 WB India Indian Inst Sci Educ & Res IISER Kolkata Dept Chem Sci Nadia 741246 WB India

For the Deng-Fan potential within a moving boundary condition, the time-dependent Schrodinger equation is considered analytically. The eigenvalue equation is solved by using a combination of Pekeris and Greene-Aldrich approximations. Various time-dependent quantities including density distribution function, auto-correlation function, disequilibrium, average energy, quantum similarity, and quantum similarity index are obtained for selected eight diatomic molecules. The motion of the peak of the density function, with moving boundary condition is investigated for ground states of some diatomic molecules along with the corresponding peak values.

关键词： Deng-Fan potential Ro-vibrational energy Average energy time-correlation function Auto-correlation function Quantum similarity index Moving boundary

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time-correlation function for periodically-forced nonlinear stochastic system

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COMMUNICATIONS IN THEORETICAL PHYSICS 1998年第3期30卷 397-404页

作者： Li, JH He, KF Huang, ZQ Nanjing Univ Dept Phys Nanjing 210008 Peoples R China Beijing Normal Univ Inst Low Energy Nucl Phys Beijing 100875 Peoples R China

The equilibrium time-correlation function for a general cosine-forced stochastic system are calculated respectively by the perturbation theory and the linear response theory. The results obtained by the two theories are basically identical. By calculation rye find that it has two terms. One is the original time-correlation function (in the case when the external signal does not exist). The other is caused by the perturbing external signal. The two terms have the same relaxation time, and the latter has oscillator behavior.

关键词： perturbation theory linear response theory time-correlation function relaxation time

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Covariant Lyapunov Analysis of Chaotic Kolmogorov Flows and time-correlation function

Covariant Lyapunov Analysis of Chaotic Kolmogorov Flows and ...

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IUTAM Symposium on 50 Years of Chaos - Applied and Theoretical

作者： Inubushi, Masanobu Kobayashi, Miki U. Takehiro, Shin-ichi Yamada, Michio Kyoto Univ Math Sci Res Inst Kyoto 6068502 Japan Univ Tokyo Collaborat Res Ctr Innovat Math Modelling Inst Ind Sci Meguro Ku Tokyo 1538505 Japan Univ Tokyo Inst Ind Sci Tokyo 1538505 Japan

We study a hyperbolic/non-hyperbolic transition of the flows on two-dimensional torus governed by the incompressible Navier-Stokes equation (Kolmogorov flows) using the method of covariant Lyapunov analysis developed by Ginelli et al.(2007) [1]. As the Reynolds number is increased, chaotic Kolmogorov flows become non-hyperbolic at a certain Reynolds number, where some new physical property is expected to appear in the long-time statistics of the fluid motion. Here we focus our attention on behaviors of the time-correlation function of vorticity across the transition point, and that the long-time asymptotic form of the correlation function changes at the Reynolds number close to that of the hyperbolic/non-hyperbolic transition, which suggests that the time-correlation function reflects the transition to non-hyperbolicity [3]. (c) 2012 Published by Elsevier Ltd. Selection and/or Peer-review under responsibility of Takashi Hikihara and Tsutomu Kambe

关键词： Covariant Lyapunov vector Kolmogorov flow time-correlation function

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Covariant Lyapunov Analysis of Chaotic Kolmogorov Flows and time-correlation function

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Procedia IUTAM 2012年 5卷 244-248页

作者： Masanobu Inubushi Miki U. Kobayashi Shin-ichi Takehiro Michio Yamada Research Institute for Mathematical Sciences Kyoto University Kyoto 606-8502 Japan Collaborative Research Center for Innovative Mathematical Modelling Institute of Industrial Science The University of Tokyo 4-6-1 Komaba Meguro-ku Tokyo 153-8505 Japan Institute of Industrial Science University of Tokyo Tokyo 153-8505 Japan

We study a hyperbolic/non-hyperbolic transition of the flows on two-dimensional torus governed by the incompressible Navier-Stokes equation (Kolmogorov flows) using the method of covariant Lyapunov analysis developed by Ginelli et al.(2007) [1] . As the Reynolds number is increased, chaotic Kolmogorov flows become non-hyperbolic at a certain Reynolds number, where some new physical property is expected to appear in the long-time statistics of the fluid motion. Here we focus our attention on behaviors of the time-correlation function of vorticity across the transition point, and that the long-time asymptotic form of the correlation function changes at the Reynolds number close to that of the hyperbolic/non-hyperbolic transition, which suggests that the time-correlation function reflects the transition to non-hyperbolicity [3] .

关键词： Covariant Lyapunov vector Kolmogorov flow time-correlation function

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Phase equilibriums, ion association, and mechanisms of solvation in the LiN(CF₃SO₂)₂-(CH₃)₂SO₂ system

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RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A 2011年第9期85卷 1499-1504页

作者： Gafurov, M. M. Rabadanov, K. Sh. Prisyazhnyi, V. D. Tret'yakov, D. O. Gorobets, M. I. Kirillov, S. A. Ataev, M. B. Kakagasanov, M. M. Russian Acad Sci Amirkhanov Inst Phys Makhachkala 367003 Russia Russian Acad Sci Analyt Ctr Collect Use Dagestan Sci Ctr Makhachkala 367003 Russia Natl Acad Sci Ukraine Interagcy Dept Electrochem Energy Syst UA-03142 Kiev Ukraine Natl Acad Sci Ukraine Inst Sorpt & Problems Endoecol UA-03163 Kiev Ukraine

The phase diagrams, isotherms of the electrical conductivity, Raman spectra, and time correlation functions of vibrational dephasing are studied for the LiN(CF3SO2)(2)-(CH3)(2)SO2 system, which is promising for use as an electrolyte in medium-temperature lithium-ion batteries. The phase diagram of this system contains a broad supercooled region. It is shown that the concentration dependences of the electrical conductivity are typical for solutions of strong electrolytes. The Raman spectra and the time correlation functions of vibrational dephasing for the anion and the solvent indicate that in the supercooling range, cations are weakly solvated by solvent molecules and form ion pairs.

关键词： Raman spectra phase diagram solvation vibrational dephasing time-correlation function

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In search of the dark state of 5-methyl-2-hydroxypyrimidine using a numerical DFT/MRCI gradient

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MOLECULAR PHYSICS 2012年第19-20期110卷 2429-2438页

作者： Pohler, Larissa Kleinschmidt, Martin Etinski, Mihajlo Marian, Christel M. Univ Dusseldorf Inst Theoret & Computat Chem D-40225 Dusseldorf Germany Univ Belgrade Fac Phys Chem Belgrade 11000 Serbia

In a recent publication, Lobsiger et al. [Phys. Chem. Chem. Phys. 12, 5032 (2010)] presented infrared and electronic absorption spectra of supersonic jet-cooled 5-methyl-2-hydroxypyrimidine (5M2HP), the enol form of deoxythymine. In addition, they reported on the fast nonradiative decay of the S-1 population to a dark state. In the present paper, we have investigated the mechanism and rate constants of this nonradiative decay by means of quantum chemical multi-configuration methods. To this end, minima of the lowest excited singlet and triplet states as well as the minimum-energy crossing point of singlet and triplet potential energy hypersurfaces (PEHs) have been determined employing a numerical DFT/MRCI gradient where DFT/MRCI stands for a combination of density functional theory (DFT) and a semi-empirical multi-reference configuration interaction (MRCI) approach. Rate constants have been calculated in the Condon approximation using a time-dependent approach based on harmonic oscillator functions and electronic spin-orbit coupling matrix elements evaluated at the DFT/MRCI level. It is shown that the first excited triplet state possesses (3)(n ->pi*) character in the gas phase. Fast intersystem crossing is mediated by the low-lying (3)(pi ->pi*) state whose PEH crosses both, the S-1 (1)(n ->pi*) and T-1 (3)(n ->pi*) PEHs.

关键词： multireference configuration interaction numerical gradient minimum-energy crossing point spin-forbidden transition spin-orbit coupling time-correlation function

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Induction model for molecular electrostatics: Application to the infrared spectroscopy of CO liquid

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JOURNAL OF CHEMICAL PHYSICS 2006年第20期124卷 204503,1-11页

作者： Mankoo, Parminder K. Keyes, Thomas Boston Univ Dept Chem Boston MA 02215 USA

Far-infrared intermolecular and midinfrared vibrational spectra of CO liquid have been calculated by Fourier transforming the quantum-corrected classical dipole correlation. The time dependence of the coordinates is determined from a standard nonpolarizable force field, and the dipole is determined from the coordinates with a "spectroscopic model" proposed herein. The model includes intramolecular induction and atomic charges, polarizabilities, and permanent dipoles. A good agreement with available experimental spectra is achieved. Our results demonstrate that the use of an anharmonic potential is necessary to reproduce the experimentally observed shift upon going from gas to liquid. The behavior of the simulated dipole time correlation functions suggests that CO liquid at 80 K exhibits aspects of both free rotation and solidlike caging. The proposition of some free rotation present in CO liquid supports Ewing's experimental hypothesis. (c) 2006 American Institute of Physics.

关键词： INSTANTANEOUS NORMAL-MODE time-correlation function GRADIENT-INDUCEDBIREFRINGENCE DIPOLE INTERACTION-MODEL CARBON-MONOXIDE ATOM POLARIZABILITIES QUADRUPOLE-MOMENTS DYNAMICS SPECTRA MYOGLOBIN

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POLIR: Polarizable, flexible, transferable water potential optimized for IR spectroscopy

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JOURNAL OF CHEMICAL PHYSICS 2008年第3期129卷 34504-1-34504-9页

作者： Mankoo, Parminder K. Keyes, Thomas Boston Univ Dept Chem Boston MA 02215 USA Johns Hopkins Univ Inst Computat Med Dept Biomed Engn Baltimore MD 21218 USA

A polarizable, flexible and transferable potential for water, POLIR, is presented. In addition to providing a good description of the usual structural and kinetic properties, POLIR correctly describes the vibrational frequencies, absolute infrared intensities, and HOH angle in clusters, liquid water, and ice, offering the possibility of a comprehensive classical theory of vibrational spectroscopy. The high degree of transferability suggests applications to solvation and to water that is confined, interfacial, and under the extreme conditions encountered in the geological and planetary sciences. (C) 2008 American Institute of Physics.

关键词： time-correlation function INCOHERENT NEUTRON-SCATTERING INSTANTANEOUS NORMAL-MODE ICE-IH 1ST PRINCIPLES INFRARED-SPECTROSCOPY MOLECULAR-DYNAMICS ENERGY SURFACE DIPOLE-MOMENT LIQUID WATER

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Evaluation of the dynamic properties of polymer latex particles interacting with quartz interface by evanescent wave dynamic light scattering

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COLLOID AND POLYMER SCIENCE 1998年第4期276卷 349-355页

作者： Matsuoka, H Morikawa, H Tanimoto, S Kubota, A Naito, Y Yamaoka, H Kyoto Univ Dept Polymer Chem Kyoto 6068501 Japan

The diffusion behavior of polymer latex particles in dispersion near the quartz interface has been estimated by evanescent wave dynamic light scattering (EVDLS) technique. The diffusion coefficient of the particles was measured as a function of the distance between the particle and interface. The apparent diffusion coefficient estimated by EVDLS was small for particles near the interface and increased upon increasing the distance from the interface, and then saturated at a certain value which is close to the Value expected for free-motion. The range of the distance over which diffusion was affected by interaction with the interface depended on the added salt concentration. This means that the diffusion of the particle is influenced by an electrostatic interaction between the particle and quartz interface in addition to the hydrodynamic effect near the wall. This range was found to be more than 800nm at OM salt condition but about 400 nm at 10(-4) and 10(-3) M salt conditions. Hence it is appropriate to say that the hydrodynamic effect reaches up to 400 nm and the electrostatic effect is longer ranged, more than 800 nm, for the system studied here. The EVDLS technique is a very powerful tool for quantitative estimations of the dynamic behavior of the particle near the interface and for estimation of the range where the wall effect is dominant. EVDLS will give us an answer to the question of "where is the 'interface' and where is the 'bulk'?".

关键词： evanescent wave dynamic light scattering particle-wall interaction colloidal particle time-correlation function

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IR and Raman spectra of liquid water: Theory and interpretation

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JOURNAL OF CHEMICAL PHYSICS 2008年第22期128卷 224511-1-224511-1页

作者： Auer, B. M. Skinner, J. L. Univ Wisconsin Inst Theoret Chem Madison WI 53706 USA Univ Wisconsin Dept Chem Madison WI 53706 USA

IR and Raman (parallel- and perpendicular-polarized) spectra in the OH stretch region for liquid water were measured some years ago, but their interpretation is still controversial. In part, this is because theoretical calculation of such spectra for a neat liquid presents a formidable challenge due to the coupling between vibrational chromophores and the effects of motional narrowing. Recently we proposed an electronic structure/molecular dynamics method for calculating spectra of dilute HOD in liquid D2O, which relied on ab initio calculations on clusters to provide a map from nuclear coordinates of the molecules in the liquid to OH stretch frequencies, transition dipoles, and polarizabilities. Here we extend this approach to the calculation of couplings between chromophores. From the trajectories of the fluctuating local-mode frequencies, transition moments, and couplings, we use our recently developed time-averaging approximation to calculate the line shapes. Our results are in good agreement with experiment for the IR and Raman line shapes, and capture the significant differences among them. Our analysis shows that while the coupling between chromophores is relatively modest, it nevertheless produces delocalization of the vibrational eigenstates over up to 12 chromophores, which has a profound effect on the spectroscopy. In particular, our results demonstrate that the peak in the parallel-polarized Raman spectrum at about 3250 wavenumbers is collective in nature. (c) 2008 American Institute of Physics.

关键词： ULTRAFAST INFRARED-SPECTROSCOPY INSTANTANEOUS NORMAL-MODE time-correlation function HYDROGEN-BOND DYNAMICS OH STRETCHING BAND VIBRATIONAL SPECTROSCOPY TEMPERATURE-DEPENDENCE LINE-SHAPES MOLECULAR-DYNAMICS DILUTE HOD

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