SEMI-EMPIRICAL ALL VALENCE ELECTRONS SCF-MO-CNDO THEORY .2. INTERATOMIC PARAMETERS AND BONDING ENERGIES

被引:207
作者
SICHEL, JM
WHITEHEA.MA
机构
来源
THEORETICA CHIMICA ACTA | 1968年 / 11卷 / 03期
关键词
D O I
10.1007/BF00528341
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 ;
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页码:220 / &
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[1]   EXTENDED HUCKEL THEORY AND SHAPE OF MOLECULES [J].
ALLEN, LC ;
RUSSELL, JD .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (03) :1029-&
[2]   A SEMI-EMPIRICAL CALCULATION OF HYDROGEN HYPERFINE COUPLING CONSTANTS IN SOME SIGMA ELECTRON RADICALS [J].
ATHERTON, NM ;
HINCHLIFFE, A .
MOLECULAR PHYSICS, 1967, 12 (04) :349-+
[3]   GROUND STATES OF SIGMA-BONDED MOLECULES .2. STRAIN ENERGIES OF CYCLOPROPANES AND CYCLOPROPENES [J].
BAIRD, NC ;
DEWAR, MJS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (16) :3966-&
[4]   THEORETICAL STUDIES ON ELECTRONIC SPECTRA OF SUBSTITUTED AROMATIC MOLECULES .3. SEMIEMPIRICAL SCF CALCULATIONS FOR POLYCYCLIC ALTERNANT HYDROCARBONS [J].
BLOOR, JE ;
BREARLEY, N .
CANADIAN JOURNAL OF CHEMISTRY, 1965, 43 (06) :1761-&
[5]   GROUND STATES OF CONJUGATED MOLECULES .I. SEMIEMPIRICAL SCF MO TREATMENT AND ITS APPLICATION TO AROMATIC HYDROCARBONS [J].
CHUNG, ALH ;
DEWAR, MJS .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (02) :756-&
[6]  
CLARK RA, 1967, J CHEM PHYSICS, V46, P4235
[7]  
Coulson C. A., 1961, VALENCE
[8]   The energy and screening constants of the hydrogen molecule. [J].
Coulson, CA ;
Lennard-Jones, JE .
TRANSACTIONS OF THE FARADAY SOCIETY, 1937, 33 (02) :1479-1491
[9]   GROUND STATES OF SIGMA-BONDED MOLECULES .I. A SEMIEMPIRICAL SCF MO TREATMENT OF HYDROCARBONS [J].
DEWAR, MJS ;
KLOPMAN, G .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (13) :3089-&
[10]   GROUND STATES OF CONJUGATED MOLECULES .7. COMPOUNDS CONTAINING NITROGEN AND OXYGEN [J].
DEWAR, MJS ;
GLEICHER, GJ .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (02) :759-&