AB-INITIO MOLECULAR-DYNAMICS SIMULATIONS OF THE LI4F4 CLUSTER

被引：11

作者：

HEIDENREICH, A ^{[1
]}

SAUER, J ^{[1
]}

机构：

[1] HUMBOLDT UNIV BERLIN,MAX PLANCK GESELL,ARBEITSGRP QUANTENCHEM,D-10117 BERLIN,GERMANY

来源：

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1995年 / 35卷 / 04期

关键词：

D O I：

10.1007/BF01745531

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Molecular dynamics simulations have been performed directly on the ab initio potential energy surface of Li4F4, which was generated within the Hartree-Fock approximation using a Gaussian basis set (split valence contraction). Trajectories at different temperatures yield the temperature dependence of the infrared spectra and the photoelectron spectra. For the infrared spectra comparison is made with MD results using a shell model ion pair potential function.

引用

页码：279 / 283

页数：5

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