Vibrational energy relaxation in liquid oxygen

被引：68

作者：

Everitt, KF ^{[1
]}

Egorov, SA ^{[1
]}

Skinner, JL ^{[1
]}

机构：

[1] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA

来源：

CHEMICAL PHYSICS | 1998年 / 235卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0301-0104(98)00109-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We consider theoretically the relaxation from the first excited vibrational state to the ground state of oxygen molecules in neat liquid oxygen. The relaxation rate constant is related in the usual way to the Fourier transform of a certain quantum mechanical force-force time-correlation function. A result from Egelstaff allows one instead to relate the rate constant (approximately) to the Fourier transform of a classical force-force time-correlation function. This Fourier transform is then evaluated approximately by calculating three equilibrium averages from a classical molecular dynamics simulation. Our results for the relaxation times (at two different temperatures) are within a factor of 5 of the experimental relaxation times, which are in the ms range. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：115 / 122

页数：8

共 68 条

[11] ON THE SYMMETRIZATION OF ROTATIONAL SPECTRA FOR FREELY ROTATING LINEAR-MOLECULES [J].