THE ROLE OF THE POTENTIAL SURFACE IN TRANSPORT AND RELAXATION PHENOMENA IN THE HE-H2 SYSTEM

被引:5
|
作者
SMITH, MJ
SHI, SH
RABITZ, H
MCCOURT, FRW
机构
[1] UNIV WATERLOO,DEPT CHEM,WATERLOO N2L 3G1,ONTARIO,CANADA
[2] UNIV WATERLOO,GUELPH WATERLOO CTR GRAD WORK CHEM,WATERLOO N2L 3G1,ONTARIO,CANADA
来源
JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 11期
关键词
D O I
10.1063/1.460196
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
This paper examines the role of the potential surface of the rigid rotor He-H-2 system upon a variety of transport and relaxation cross sections, including some involving field effects. The technique of functional sensitivity analysis is used to explore these issues. Three different levels of cross sections were studied: microscopic, thermally averaged, and effective cross sections. The cross sections studied were found to be sensitive to differing components of the potential energy surface, with some cross sections being more sensitive to either the slope or the magnitude of the potential components. The degree of information loss in the progression from microscopic to bulk observables is highly dependent on the individual phenomenon.
引用
收藏
页码:7125 / 7135
页数:11
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