LNDO-S, A SEMI-EMPIRICAL SCF-CI METHOD FOR CALCULATION OF IONIZATION-POTENTIALS AND ELECTRONIC-TRANSITION ENERGIES OF VALENCE-ELECTRONS

被引：58

作者：

LAUER, G ^{[1
]}

SCHULTE, KW ^{[1
]}

SCHWEIG, A ^{[1
]}

机构：

[1] UNIV MARBURG,FACHBEREICH PHYS CHEM,D-3550 MARBURG,FED REP GER

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1978年 / 100卷 / 16期

关键词：

D O I：

10.1021/ja00484a001

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：4925 / 4935

页数：11

共 100 条

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[57] THEORY AND APPLICATION OF PHOTOELECTRON-SPECTROSCOPY .56. CALCULATION OF VALENCE ELECTRON VERTICAL IONIZATION-POTENTIALS USING A LIMITED CI APPROACH
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