A CNDO INDO CRYSTAL ORBITAL MODEL FOR TRANSITION-METAL POLYMERS OF THE 3D SERIES - BASIS EQUATIONS

被引：63
作者：
BOHM, MC
机构：
来源：
THEORETICA CHIMICA ACTA | 1983年 / 62卷 / 04期
关键词：
D O I：
10.1007/BF00547893
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
收藏
页码：351 / 372
页数：22
相关论文
共 106 条
[41]   GROUND STATES OF SIGMA-BONDED MOLECULES .14. APPLICATION OF ENERGY PARTITIONING TO MINDO/2 METHOD AND A STUDY OF COPE REARRANGEMENT [J].
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (26) :7201-&
[42]   SEMI-EMPIRICAL MOLECULAR ORBITAL THEORY - ONE-CENTRE QUANTITIES FOR ELEMENTS OF FIRST AND SECOND TRANSITION SERIES [J].
DISIPIO, L ;
TONDELLO, E ;
DEMICHEL.G ;
OLEARI, L .
CHEMICAL PHYSICS LETTERS, 1971, 11 (03) :287-&
[43]  
Feinberg M.J., 1970, ADV QUANTUM CHEM, P27, DOI DOI 10.1016/S0065-3276(08)60336-6
[44]   ROTATIONAL INVARIANCE OF INDO THEORIES INCLUDING D-ORBITALS INTO BASIS SET [J].
FIGEYS, HP ;
GEERLINGS, P ;
VANALSENOY, C .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 11 (05) :705-713
[45]   ENERGY PARTITIONING WITH CNDO METHOD [J].
FISCHER, H ;
KOLLMAR, H .
THEORETICA CHIMICA ACTA, 1970, 16 (03) :163-&
[46]  
FUJITA H, 1971, J CHEM PHYS, V53, P4555
[47]   ORBITAL INTERACTION IN ONE-DIMENSIONAL MAGNETIC COMPOUNDS [J].
GIRERD, JJ ;
CHARLOT, MF ;
KAHN, O .
MOLECULAR PHYSICS, 1977, 34 (04) :1063-1076
[48]  
GLEIZES A, 1975, J AM CHEM SOC, V97, P3546
[49]  
GOODINGS EP, 1976, CHEM SOC REV, V5, P91
[50]  
HANACK M, 1980, NACHR CHEM TECH LAB, V8, P632
12345678910