OPTIMUM PARAMETRIZATION OF POPLE-SANTRY-SEGAL METHOD OF TREATING ALL VALENCE ELECTRONS

被引：18

作者：

BROWN, RD

BURDEN, FR

机构：

来源：

THEORETICA CHIMICA ACTA | 1968年 / 12卷 / 02期

关键词：

D O I：

10.1007/BF00539382

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：

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页码：95 / +

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[1] MOLECULAR ORBITALS FOR BORON HYDRIDES PARAMETRIZED FROM SCF MODEL CALCULATIONS
BOER, FP
NEWTON, MD
LIPSCOMB, WN
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) : 2361 - &
[2] ELECTRONIC STRUCTURE OF N2O4 .1. SIGMA-ELECTRON DELOCALIZATION STUDY
BROWN, RD
HARCOURT, RD
[J]. AUSTRALIAN JOURNAL OF CHEMISTRY, 1965, 18 (08) : 1115 - &
[3] BROWN RD, 1961, P CHEM SOC LONDON, P216
[4] ELECTRONIC STRUCTURES OF A2Y4 MOLECULES
BROWN, RD
HARCOURT, RD
[J]. AUSTRALIAN JOURNAL OF CHEMISTRY, 1963, 16 (05) : 737 - &
[5] STUDY OF FORMALDEHYDE BY A SELF-CONSISTENT ELECTRONEGATIVITY MOLECULAR-ORBITAL METHOD
BROWN, RD
HEFFERNAN, ML
[J]. TRANSACTIONS OF THE FARADAY SOCIETY, 1958, 54 (06): : 757 - 764
[6] DIPOLE MOMENTS AND 14N QUADRUPOLE COUPLING CONSTANTS IN SOME HETEROCYCLIC COMPOUNDS - ALL VALENCY ELECTRON CALCULATIONS
DAVIES, DW
MACKRODT, WC
[J]. CHEMICAL COMMUNICATIONS, 1967, (23) : 1226 - &
[7] GROUND STATES OF SIGMA-BONDED MOLECULES .I. A SEMIEMPIRICAL SCF MO TREATMENT OF HYDROCARBONS
DEWAR, MJS
KLOPMAN, G
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (13) : 3089 - &
[8] NESBET RK, 1967, ADV QUANTUM CHEM, V3, P1
[9] MOLECULAR ORBITALS FOR ORGANIC SYSTEMS PARAMETRIZED FROM SCF MODEL CALCULATIONS
NEWTON, MD
BOER, FP
LIPSCOMB, WN
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) : 2367 - +
[10] MOLECULAR ORBITAL THEORY FOR LARGE MOLECULES . APPROXIMATION OF SCF LCAO HAMILTONIAN MATRIX
NEWTON, MD
BOER, FP
LIPSCOMB, WN
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) : 2353 - &