SELF-CONSISTENT-FIELD WAVEFUNCTIONS FOR COMPLEX MOLECULES - APPROXIMATION OF PARTIAL RETENTION OF DIATOMIC DIFFERENTIAL OVERLAP

被引:319
作者
HALGREN, TA [1 ]
LIPSCOMB, WN [1 ]
机构
[1] HARVARD UNIV, DEPT CHEM, CAMBRIDGE, MA 02138 USA
关键词
D O I
10.1063/1.1679397
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:1569 / 1591
页数:23
相关论文
共 75 条
[1]  
Aitken AC, 1936, P ROY SOC EDINB, V57, P269
[2]  
[Anonymous], 1926, P ROYAL SOC EDINBURG, DOI DOI 10.1017/S0370164600022070
[3]   LIMITED EXPANSION OF DIATOMIC OVERLAP (LEDO) - NEAR-ACCURATE APPROXIMATE AB-INITIO LCAO MO METHOD .1. THEORY AND PRELIMINARY INVESTIGATIONS [J].
BILLINGS.FP ;
BLOOR, JE .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (11) :5178-&
[4]   SELF-CONSISTENT PERTURBATION THEORY OF NUCLEAR SPIN-COUPLING CONSTANTS - APPLICATION TO COUPLINGS INVOLVING CARBON AND FLUORINE [J].
BLIZZARD, AC ;
SANTRY, DP .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :950-&
[5]   AN APPROXIMATE AB-INITIO SCFMO METHOD [J].
BODY, RG .
THEORETICA CHIMICA ACTA, 1970, 18 (02) :107-+
[6]  
BOYS SF, 1966, QUANTUM THEORY ATOMS, P253
[7]   APPROXIMATE MOLECULAR ORBITAL THEORY FOR INORGANIC MOLECULES .4. ELECTRON CORRELATION IN MOLECULAR ORBITAL CALCULATIONS [J].
BROWN, RD ;
ROBY, KR .
THEORETICA CHIMICA ACTA, 1970, 16 (04) :291-&
[8]   APPROXIMATE MOLECULAR ORBITAL THEORY FOR INORGANIC MOLECULES .1. ANALYSIS OF POSSIBLE INTEGRAL APPROXIMATIONS [J].
BROWN, RD ;
ROBY, KR .
THEORETICA CHIMICA ACTA, 1970, 16 (03) :175-+
[9]   APPROXIMATE MOLECULAR ORBITAL THEORY FOR INORGANIC MOLECULES .2. METHODS OF EVALUATING BASIC PARAMETERS [J].
BROWN, RD ;
ROBY, KR .
THEORETICA CHIMICA ACTA, 1970, 16 (03) :194-+
[10]   SIMPLIFIED AB-INITIO CALCULATIONS FOR MOLECULAR SYSTEMS [J].
BROWN, RD ;
BURDEN, FR ;
WILLIAMS, GR .
THEORETICA CHIMICA ACTA, 1970, 18 (02) :98-&