CORRELATION-ENERGY AND THE USE OF LINNETT-TYPE ORBITALS IN VB CALCULATIONS FOR BENZENE AND PYRIDINE

被引：8

作者：

AMOVILLI, C ^{[1
]}

HARCOURT, RD ^{[1
]}

MCWEENY, R ^{[1
]}

机构：

[1] UNIV MELBOURNE,SCH CHEM,PARKVILLE,VIC 3052,AUSTRALIA

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 187卷 / 05期

关键词：

D O I：

10.1016/0009-2614(91)80289-A

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：

With two Kekule and three Dewar structures, Cooper et al. were able to recover 92% of the benzene pi-electron correlation energy (the difference between the SCF energy and the 175-structure minimal basis set limit) by using symmetrically "distorted" AOs. Here it is shown that by using the asymmetric orbitals suggested by Linnett, 98.1% of the correlation energy can be obtained from four structures of pseudo-Kekule type. Similar results follow for pyridine and for a distorted benzene molecule used as a model in the study of reaction paths.

引用

页码：494 / 499

页数：6

共 14 条

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