A comment on some approximations for the resonance integrals used in semi-empirical calculations

被引：17

作者：

Wratten, R. J. ^{[1
]}

机构：

[1] Univ Copenhagen, Kemisk Lab 4, Copenhagen O, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 1968年 / 1卷 / 13期

关键词：

D O I：

10.1016/0009-2614(68)80114-9

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 formula proposed by Linderberg for the evaluation of the resonance integral used in semi-empirical calculations is investigated for applicability to sigma-systems. It is shown to reproduce the empirical parameters used in CNDO (Complete Neglect Differential Overlap) methods and leads to a link between other formulations for this term.

引用

页码：667 / 668

页数：2

共 9 条

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