APPLICATION OF THE AB-INITIO HARTREE-FOCK-SLATER METHOD TO THE CALCULATION OF MOLECULAR-CONFORMATIONS - OZONE AND THIOZONE

被引：32

作者：

LAIDLAW, WG

TRSIC, M

机构：

[1] Department of Chemistry, University of Calgary, Calgary

来源：

CHEMICAL PHYSICS | 1979年 / 36卷 / 03期

关键词：

D O I：

10.1016/0301-0104(79)85016-8

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 total statistical energy as provided by the ab initio Hartree-Fock-Slater method is tested as a measure of molecular conformation for ozone and thiozone. Comparison is made with single determinant Hartree-Fock calculations for the same molecules. © 1979.

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页码：323 / 325

页数：3

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