CALCULATIONS OF CHARGE-DISTRIBUTIONS, BOND ORDERS AND CONFORMATIONS FOR A NUMBER OF OXYGEN-CONTAINING AND FLUORINE-CONTAINING MOLECULES BY CNDO-BW AND EHT METHODS

被引:6
作者
ZHUKOV, VP [1 ]
GUBANOV, VA [1 ]
机构
[1] ACAD SCI USSR,CHEM INST,SVERDLOVSK,USSR
关键词
D O I
10.1016/0022-2860(75)80095-0
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:247 / 254
页数:8
相关论文
共 27 条
[11]  
BRAENDLIN HP, 1963, ADV FLUORINE CHEMIST, V3
[12]   BOND ORDER IN LCAO MOLECULAR-ORBITAL THEORY [J].
COHEN, I .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (12) :5076-+
[13]   ENERGY PARTITIONING WITH CNDO METHOD [J].
FISCHER, H ;
KOLLMAR, H .
THEORETICA CHIMICA ACTA, 1970, 16 (03) :163-&
[14]   APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .6. INDO CALCULATED EQUILIBRIUM GEOMETRIES [J].
GORDON, MS ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (10) :4643-&
[15]   BOND ORDER-BOND LENGTH RELATIONSHIP IN ALL-VALENCE-ELECTRON MOLECULAR-ORBITAL THEORY [J].
MISHRA, PC ;
RAI, DK .
MOLECULAR PHYSICS, 1972, 23 (03) :631-&
[16]   ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1. [J].
MULLIKEN, RS .
JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) :1833-1840
[20]  
PEACOCK TE, 1965, ELECTRONIC PROPERTIE