ELECTRON DENSITY-BOND ORDER MATRIX AND SPIN DENSITY IN RESTRICTED CI METHOD

被引：18

作者：

DANILOV, VI

KRUGLYAK, YA

PECHENAY.VI

机构：

[1] Quantum Chemistry Group, Division of Theory of Chemical Structure and Reactivity The L. V. Pisarzhevsky Institute of Physical, Academy of Sciences of the Ukrainian S.S.R., Kiev

来源：

THEORETICA CHIMICA ACTA | 1969年 / 13卷 / 04期

关键词：

D O I：

10.1007/BF00529020

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：

In the frame of the CI method including all singly and doubly excited configurations general expressions for the elements of the electron density-bond order matrix and for the spin density are derived for the ground and excited singlet and triplet molecular states. © 1969 Springer-Verlag.

引用

页码：288 / &

共 9 条

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[7] MOCHALKIN VN, 1966, TEOR EKSP KHIM, V2, P729
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[9] LCAO-MO-SCF-CI SEMI-EMPIRICAL PI-ELECTRON CALCULATIONS ON HETEROAROMATIC SYSTEMS .I. HYDROXY AROMATIC COMPOUNDS
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[J]. THEORETICA CHIMICA ACTA, 1967, 9 (01): : 38 - &

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