REPULSIVE ION ATOM AND ION ION POTENTIALS FROM CHARGE-DENSITY OVERLAP INTEGRALS

被引：14
|
作者：
NYELAND, C [1 ]
TANG, KT [1 ]
TOENNIES, JP [1 ]
机构：
[1] MAX PLANCK INST STROMUNGSFORSCH,W-3400 GOTTINGEN,GERMANY
来源：
CHEMICAL PHYSICS | 1990年 / 147卷 / 2-3期
关键词：
D O I：
10.1016/0301-0104(90)85040-4
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 short-range repulsive potentials for different combinations of the alkali ions Na+, K+, Rb+ and Cs+ and inert gas atoms, and between the same alkali ions are estimated using a recently suggested combining rule procedure. The comparison with ab initio first-order SCF calculations indicates an error of less than 20% for the combining rule procedure. Well parameters for the full potentials for the alkali ion-inert gas systems including the damped dispersion and polarizability terms are given and compared with values from ion mobility and ion beam experiments. © 1990.
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收藏
页码：229 / 240
页数：12
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