IMPROVED MODELING OF ATOM MOLECULE POTENTIAL-ENERGY SURFACES - ILLUSTRATIVE APPLICATION TO HE-CO

被引：61
|
作者：
LEROY, RJ
BISSONNETTE, C
WU, TH
DHAM, AK
MEATH, WJ
机构：
[1] UNIV WESTERN ONTARIO, DEPT CHEM, LONDON, ON N6A 3B7, CANADA
[2] PUNJABI UNIV, DEPT PHYS, PATIALA 147002, PUNJAB, INDIA
来源：
FARADAY DISCUSSIONS | 1994年 / 97卷
关键词：
D O I：
10.1039/fd9949700081
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：
The need for better potential-energy models for atom-molecule and molecule-molecule interactions is discussed and the utility of the exchange-coulomb (XC) model is critically examined, by fitting a potential based on it to new high-resolution discrete infrared data for the He-CO Van der Waals molecule. In addition to explaining the observed spectrum as well as does an optimized empirical potential previously determined from the same data, the resulting XC surface is expected to be more realistic in regions not directly sampled by the fitted data.
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页码：81 / 94
页数：14
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