Semiclassical molecular dynamics simulations of low-temperature clusters: Applications to (Ar)13; (Ne)13; (H2O)n, n = 2,3,5

E. Fredj, R. B. Gerber, Mark A Ratner

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Abstract

Semiclassical molecular dynamics simulations are developed as a tool for studying anharmonic clusters and solids at energies near the zero point. The method employs the time-dependent self-consistent-field approximation, that describes each mode as moving in the mean dynamical field of all other modes. The method further describes each mode by a semiclassical Gaussian wave packet. The scheme is carried out in normal modes. The method is restricted to systems of moderate anharmonicity at low temperatures. It is, however, computationally efficient and practically applicable to large systems. It can be used for the dynamics of nonstationary states as well as for stationary ones. Structural, dynamical and a variety of spectroscopic properties can easily be evaluated. The method is tested for thermal equilibrium states of (Ne)13, (Ar)13 against "numerically exact" quantum Feynman path integral simulations. Excellent quantitative agreement is found for the atom-atom pair distribution functions. The method is also applied to (H2O)n clusters. Good agreement is found with experimentally available fundamental stretch-mode frequencies.

Original languageEnglish
Pages (from-to)1121-1130
Number of pages10
JournalJournal of Chemical Physics
Volume105
Issue number3
Publication statusPublished - Jul 15 1996

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Molecular dynamics
molecular dynamics
Wave packets
Atoms
Computer simulation
Distribution functions
simulation
Temperature
wave packets
self consistent fields
atoms
distribution functions
approximation
Hot Temperature
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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Semiclassical molecular dynamics simulations of low-temperature clusters : Applications to (Ar)13; (Ne)13; (H2O)n, n = 2,3,5. / Fredj, E.; Gerber, R. B.; Ratner, Mark A.

In: Journal of Chemical Physics, Vol. 105, No. 3, 15.07.1996, p. 1121-1130.

Research output: Contribution to journalArticle

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