On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP)

被引:9
|
作者
Carbo-Dorca, Ramon [1 ]
Besalu, Emili [1 ]
机构
[1] Univ Girona, Inst Quim Computac, Catalonia 17071, Girona, Spain
关键词
Molecular electrostatic potentials (MEP); Atomic shell approximation (ASA); Density functions (DF); Promolecular ASA DF; Polarized ASA DF; ELEMENTARY JACOBI ROTATIONS; QUANTUM SIMILARITY MEASURES; ALGORITHM;
D O I
10.1007/s10910-011-9945-x
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
General properties of the electrostatic molecular potential (EMP) when obtained by means of the atomic shell approximation (ASA) density function (DF) are discussed. In the present study it is proved that in general and without exceptions promolecular ASA DF provide EMP which are everywhere repulsive. The polarized ASA DF version, providing an alternative enhanced kind of EMP, behaves in such a way that in the neighborhood of negative charged atoms, attractive regions appear resembling the ab initio results.
引用
收藏
页码:981 / 988
页数:8
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