Electrostatic Damping Functions and the Penetration Energy

被引:47
|
作者
Stone, Anthony J. [1 ]
机构
[1] Univ Chem Lab, Cambridge CB2 1EW, England
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 25期
关键词
CHARGE PENETRATION; MODEL; VAN;
D O I
10.1021/jp112251z
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 use of damping functions to correct the multipole expansion at short-range is explored. Damping functions for the terms in the multipole expansion can be determined ab initio as a linear combination of analytic functions of the separation between sites, but there are additional short-range terms that have different angular dependence. The approach provides a detailed ab initio description of the penetration energy correction to the multipole expansion in an easily comprehensible form.
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页码:7017 / 7027
页数:11
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