Multicenter-Gaussian representation of resonant charge transfer in atom-surface interaction

被引：44

作者：

Martin, F ^{[1
]}

Politis, MF ^{[1
]}

机构：

[1] UNIV PARIS 07,GPS,F-75251 PARIS 05,FRANCE

来源：

SURFACE SCIENCE | 1996年 / 356卷 / 1-3期

关键词：

atom-solid interactions;

D O I：

10.1016/0039-6028(96)00014-3

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：

We present a multicenter-Gaussian basis expansion method for the study of resonant charge transfer in atom-surface interaction. The use of such a multicenter basis allows for an accurate representation of the electronic wavefunction not only in the vicinity of the atom and the surface, but also in the built. Energy positions and widths of the levels of a H atom in front of an Al surface have been evaluated using the stabilization method. Agreement with previous works is very good.

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页码：247 / 256

页数：10

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