LOCALIZED SCF MOLECULAR ORBITALS - STUDY OF INVERSION BARRIERS

被引:30
作者
LEVY, B
MILLIE, P
LEHN, JM
MUNSCH, B
机构
来源
THEORETICA CHIMICA ACTA | 1970年 / 18卷 / 02期
关键词
D O I
10.1007/BF00529133
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:143 / &
相关论文
共 11 条
[1]  
BOYS SF, 1966, TH AT MOL SOLID STAT, P253
[2]  
EDMISTON C, 1963, REV MOD PHYS, V34, P457
[3]   INTEGRATED AND INTEGRAL HELLMANN-FEYNMAN FORMULAS [J].
EPSTEIN, ST ;
HURLEY, AC ;
WYATT, RE ;
PARR, RG .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (04) :1275-&
[4]   CANONICAL CONFIGURATIONAL INTERACTION PROCEDURE [J].
FOSTER, JM ;
BOYS, SF .
REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :300-302
[5]   GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&
[7]  
KUTZELNIGG W, PRIVATE COMMUNICATIO
[8]   THEORETICAL CONFORMATIONAL ANALYSIS .4. AN AB-INITIO SCF-LCAO-MO STUDY OF METHYLENIMINE AND OF VINYL ANION [J].
LEHN, JM ;
MUNSCH, B ;
MILLIE, P .
THEORETICA CHIMICA ACTA, 1970, 16 (05) :351-&
[9]   THEORETICAL CONFORMATIONAL ANALYSIS .3. NITROGEN INVERSION - AN AB INITIO SCF-LCAO-MO STUDY OF AZIRIDINE AND OXAZIRIDINE [J].
LEHN, JM ;
MUNSCH, B ;
MILLIE, P ;
VEILLARD, A .
THEORETICA CHIMICA ACTA, 1969, 13 (04) :313-&
[10]   COMPARATIVE CALCULATIONS ON ELECTRONIC STRUCTURE OF CONJUGATED ISOMERS OF BENZENE [J].
PRAUD, L ;
MILLIE, P ;
BERTHIER, G .
THEORETICA CHIMICA ACTA, 1968, 11 (02) :169-&