VALENCE-SHELL CALCULATIONS ON POLYATOMIC MOLECULES .3. CALCULATION OF DIPOLE MOMENTS AND STRUCTURE OF SYDNONE

被引:47
作者
BLOOR, JE
GILSON, BR
BILLINGS.FP
机构
来源
THEORETICA CHIMICA ACTA | 1968年 / 12卷 / 05期
关键词
D O I
10.1007/BF00525913
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
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页码:360 / +
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共 44 条
[31]   MOLECULAR ORBITAL THEORY FOR LARGE MOLECULES . APPROXIMATION OF SCF LCAO HAMILTONIAN MATRIX [J].
NEWTON, MD ;
BOER, FP ;
LIPSCOMB, WN .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) :2353-&
[32]   MOLECULAR SCF CALCULATIONS ON CH4 C2H2 C2H4 C2H6 BH3 B2H6 NH3 AND HCN [J].
PALKE, WE ;
LIPSCOMB, WN .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) :2384-&
[33]   ELECTRONIC STRUCTURE AND GEOMETRY OF HYDROGEN CYANIDE [J].
PAN, DC ;
ALLEN, LC .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (05) :1797-&
[34]   APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .I. INVARIANT PROCEDURES [J].
POPLE, JA ;
SANTRY, DP ;
SEGAL, GA .
JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S129-+
[35]   MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .1. SUBSTITUENT EFFECTS AND DIPOLE MOMENTS [J].
POPLE, JA ;
GORDON, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (17) :4253-&
[36]   ALL VALENCE-ELECTRONS CALCULATIONS ON PURINES AND PYRIMIDINES .2. AN ITERATIVE EXTENDED HUCKEL COMPUTATION [J].
PULLMAN, A ;
KOCHANSK.E ;
GILBERT, M ;
DENIS, A .
THEORETICA CHIMICA ACTA, 1968, 10 (03) :231-&
[37]   ITERATIVE EXTENDED HUCKEL THEORY [J].
REIN, R ;
CLARKE, GA ;
FUKUDA, N ;
WIN, H ;
HARRIS, FE .
JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (12) :4743-&
[38]   NON-EMPIRICAL LCAO-MO-SCF-CI CALCULATIONS ON ORGANIC MOLECULES WITH GAUSSIAN TYPE FUNCTIONS .4. PRELIMINARY INVESTIGATIONS ON FORMAMIDE [J].
ROBB, MA ;
CSIZMADI.IG .
THEORETICA CHIMICA ACTA, 1968, 10 (03) :269-&
[39]   A MOLECULAR ORBITAL STUDY OF REACTIONS OF SYDNONES [J].
ROCHE, EB ;
KIER, LB .
TETRAHEDRON, 1968, 24 (04) :1673-&
[40]  
ROCHE EB, 1966, J PHARM SCI, V55, P807