THEORETICAL-STUDY OF ELECTRONIC-STRUCTURE OF FERROCENE AND FERRICINIUM - APPLICATION TO MOSSBAUER ISOMER-SHIFTS, IONIZATION-POTENTIALS, AND CONFORMATION

被引：151

作者：

BAGUS, PS ^{[1
]}

WALGREN, UI ^{[1
]}

ALMLOF, J ^{[1
]}

机构：

[1] IBM CORP,RES LAB,SAN JOSE,CA 95193

来源：

关键词：

D O I：

10.1063/1.432540

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：

引用

页码：2324 / 2334

页数：11

共 69 条

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[3] STUDY OF CONTACT-TERM CONTRIBUTION TO HYPERFINE STRUCTURE OBTAINED FROM SPIN-UNRESTRICTED HARTREE-FOCK WAVE FUNCTIONS
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[4] BAGUS PS, TO BE PUBLISHED
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[7] BAGUS PS, P S XRAY SPECTRA ELE, V2, P256
[8] AB-INITIO CALCULATIONS FOR ELECTRONIC-STRUCTURE OF CARBAZOLE AND TRINITROFLUORENONE
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[9] CRYSTAL STRUCTURE FERRICINIUM TRIIODIDE (C5H5)2FEI3
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[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1968, B 24 : 1640 - &
[10] ON MOLECULAR STRUCTURE OF FERROCENE FE(C5H5)2
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