Line shape, transport and relaxation properties from intermolecular potential energy surfaces: The test case of CO2-Ar

被引：31

作者：

Roche, CF ^{[1
]}

Dickinson, AS ^{[1
]}

Ernesti, A ^{[1
]}

Hutson, JM ^{[1
]}

机构：

[1] UNIV DURHAM,DEPT CHEM,DURHAM DH1 3LE,ENGLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 107卷 / 06期

关键词：

D O I：

10.1063/1.474534

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：

Two new potential surfaces for CO2-Ar, obtained principally from the spectra of van der Waals complexes, are tested against measurements of pressure broadening and of transport and relaxation properties, none of which was used in the determination of the surfaces. Pressure broadening of both infrared and Raman lines is considered. The coupled states (CS) approximation is used for all line shape calculations. Thermally averaged infrared and Raman cross sections at 523, 296, 160 and 77 K (infrared) and 245 K (Raman) show good agreement with the experimental data available. Generalized transport and relaxation cross sections are obtained via full classical trajectory and classical CS calculations. Properties tested include diffusion, viscosity and nuclear spin relaxation. They provide a different test of the surfaces and agree well with experiment. (C) 1997 American Institute of Physics.

引用

页码：1824 / 1834

页数：11

共 54 条

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