Comment on "An ab initio cluster study of the structure of the Si(001) surface" [J. Chem. Phys. 112, 2994 (2000)]

被引：19

作者：

Hess, JS ^{[1
]}

Doren, DJ ^{[1
]}

机构：

[1] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 20期

关键词：

D O I：

10.1063/1.1320058

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 errors in multiconfiguration self-consistent field (MCSCF) wave function calculations is estimated for the Si(001) structure. These errors are due to inadequate electron correlation. It is shown that the correlation effects substantially change the relative energies of symmetric and bucked geometries.

引用

页码：9353 / 9354

页数：2

共 11 条

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