COUNTERINTUITIVE ORBITAL MIXING IN SEMI-EMPIRICAL AND ABINITIO MOLECULAR-ORBITAL CALCULATIONS

被引：1618

作者：

AMMETER, JH

BURGI, HB

THIBEAULT, JC

HOFFMANN, R

机构：

[1] CORNELL UNIV,DEPT CHEM,ITHACA,NY 14850

[2] ETH,INORGAN CHEM LAB,CH-8092 ZURICH,SWITZERLAND

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1978年 / 100卷 / 12期

关键词：

D O I：

10.1021/ja00480a005

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：3686 / 3692

页数：7

共 33 条

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[7] ELECTRONIC-STRUCTURE OF TRANSITION-METAL CARBONYL-COMPLEXES - COMPARISON OF HARTREE-FOCK-SLATER CALCULATIONS WITH UV PHOTOELECTRON-SPECTRA AND IR AND RAMAN DATA
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