Response to "Comment on 'An ab initio cluster study of the structure of the Si(001) surface' " [J. Chem. Phys. 113, 9353 (2000)]

被引：23

作者：

Gordon, MS ^{[1
]}

Shoemaker, JR

Burggraf, LW

机构：

[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

[2] Ballist Missile Def Org, Adv Technol Directorate, Arlington, VA 22202 USA

[3] USAF, Inst Technol, Dept Engn Phys, Dayton, OH 45433 USA

来源：

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

关键词：

D O I：

10.1063/1.1320059

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：

It is shown that the multiconfiguration self-consistent field (MCSCF) wave function cannot adequately represent the potential energy surface (PES) for the Si9H12 cluster. This is due to the requirement for dynamic correlation for an accurate description of the PES. It is analyzed that the Si9H12 is particularly relevant to the structure of the Si(001) surface.

引用

收藏

页码：9355 / 9356

页数：2

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