MOLECULAR ORBITAL THEORY FOR LARGE MOLECULES . APPROXIMATION OF SCF LCAO HAMILTONIAN MATRIX

被引:188
作者
NEWTON, MD
BOER, FP
LIPSCOMB, WN
机构
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D O I
10.1021/ja00963a001
中图分类号
O6 [化学];
学科分类号
0703 ;
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页码:2353 / &
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[1]   EXTENDED HUCKEL THEORY + MOLECULAR HARTREE-FOCK SCF THEORY [J].
BOER, FP ;
NEWTON, MD ;
LIPSCOMB, WN .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1964, 52 (04) :890-&
[2]   MOLECULAR ORBITALS FOR BORON HYDRIDES PARAMETRIZED FROM SCF MODEL CALCULATIONS [J].
BOER, FP ;
NEWTON, MD ;
LIPSCOMB, WN .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) :2361-&
[3]   ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS [J].
CLEMENTI, E ;
RAIMONDI, DL .
JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) :2686-&
[4]   REMARK ON MULLIKEN APPROXIMATION FOR 2-CENTER ELECTRON DISTRIBUTIONS [J].
COMPANION, A ;
PARR, RG .
JOURNAL OF CHEMICAL PHYSICS, 1961, 35 (06) :2268-&
[6]   Application of the virial theorem to approximate molecular and metallic eigenfunctions [J].
Hirschfelder, JO ;
Kincaid, JF .
PHYSICAL REVIEW, 1937, 52 (06) :0658-0661
[7]   EXTENDED HUCKEL THEORY .4. CARBONIUM IONS [J].
HOFFMAN, R .
JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (09) :2480-&
[8]   EXTENDED HUCKEL THEORY .3. COMPOUNDS OF BORON + NITROGEN [J].
HOFFMAN, R .
JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (09) :2474-&
[9]   AN EXTENDED HUCKEL THEORY .I. HYDROCARBONS [J].
HOFFMANN, R .
JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (06) :1397-&
[10]   BORON HYDRIDES - LCAO-MO AND RESONANCE STUDIES [J].
HOFFMANN, R ;
LIPSCOMB, WN .
JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (12) :2872-&