Modifications of virtual orbitals in the limited CI calculations for electron-rich molecules

被引：0
|
作者：
Wasilewski, J [1 ]
Zelek, S [1 ]
Wierzbowska, M [1 ]
机构：
[1] NICHOLAS COPERNICUS UNIV,FAC CHEM,PL-87100 TORUN,POLAND
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1996年 / 60卷 / 05期
关键词：
D O I：
暂无
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 efficiency of modified virtual orbitals (MVO) of ionic type and of approximate orthogonalized natural orbitals (ONO) in the CI-SD calculations was studied for O-3 and SO2 molecules and compared with the commonly used canonical virtual orbitals (CVOs). The systems studied represent a class of electron-rich molecules, in which the number of valence electron pairs exceeds substantially the number of formal chemical bonds. We found that the modified orbitals of the types studied appear to be less effective for these systems than in the similar calculations for the AH(n) type molecules. Physical reasons for this difference were discussed. The evolution of spatial properties of virtual orbitals within the modification process was analyzed. (C) 1996 John Wiley & Sons, Inc.
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页码：1027 / 1036
页数：10
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