### 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 (H_{2}O)_{n} clusters. Good agreement is found with experimentally available fundamental stretch-mode frequencies.

Original language | English |
---|---|

Pages (from-to) | 1121-1130 |

Number of pages | 10 |

Journal | Journal of Chemical Physics |

Volume | 105 |

Issue number | 3 |

Publication status | Published - Jul 15 1996 |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

_{13}; (Ne)

_{13}; (H

_{2}O)

_{n}, n = 2,3,5.

*Journal of Chemical Physics*,

*105*(3), 1121-1130.

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

Research output: Contribution to journal › Article

_{13}; (Ne)

_{13}; (H

_{2}O)

_{n}, n = 2,3,5',

*Journal of Chemical Physics*, vol. 105, no. 3, pp. 1121-1130.

_{13}; (Ne)

_{13}; (H

_{2}O)

_{n}, n = 2,3,5. Journal of Chemical Physics. 1996 Jul 15;105(3):1121-1130.

}

TY - JOUR

T1 - Semiclassical molecular dynamics simulations of low-temperature clusters

T2 - Applications to (Ar)13; (Ne)13; (H2O)n, n = 2,3,5

AU - Fredj, E.

AU - Gerber, R. B.

AU - Ratner, Mark A

PY - 1996/7/15

Y1 - 1996/7/15

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0000420279&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000420279&partnerID=8YFLogxK

M3 - Article

VL - 105

SP - 1121

EP - 1130

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 3

ER -