CONSISTENT SEMI-EMPIRICAL THEORY FOR THE CALCULATION OF GROUND AND EXCITED-STATE PROPERTIES

被引：8

作者：

DINUR, U ^{[1
]}

HONIG, B ^{[1
]}

机构：

[1] HEBREW UNIV JERUSALEM,DEPT PHYS CHEM,JERUSALEM 91000,ISRAEL

来源：

JOURNAL OF CHEMICAL PHYSICS | 1980年 / 72卷 / 03期

关键词：

D O I：

10.1063/1.439300

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

页码：1817 / 1829

页数：13

共 60 条

[11] RESONANCE INTEGRALS IN SEMI-EMPIRICAL MO THEORIES [J].

DEBRUIJN, S .

CHEMICAL PHYSICS LETTERS, 1978, 54 (03) :399-406

[12]

DELBENE J, 1968, J CHEM PHYS, V48, P4050

[13] USE OF CNDO METHOD IN SPECTROSCOPY .4. SMALL MOLECULES - SPECTRA AND GROUND-STATE PROPERTIES [J].

DELBENE, J ;

JAFFE, HH .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) :1126-&

[14]

DELBENE J, 1968, J CHEM PHYS, V48, P1807

[15]

Dewar M.J.S., 1969, MOL ORBITAL THEORY O

[16] GROUND STATES OF CONJUGATED MOLECULES .12. IMPROVED CALCULATIONS FOR COMPOUNDS CONTAINING NITROGEN OR OXYGEN [J].

DEWAR, MJS ;

MORITA, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1969, 91 (04) :796-&

[17] 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-&

[18] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].

DEWAR, MJS ;

THIEL, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907

[19] EFFECTS OF METHYL SUBSTITUTION ON THE EXCITED-STATES OF BUTADIENE [J].

DINUR, U ;

HONIG, B .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (16) :4453-4460

[20] APPROXIMATE SELF-CONSISTENT FIELD MOLECULAR ORBITAL CALCULATIONS FOR VALENCE SHELL ELECTRONIC STATES [J].

DIXON, RN .

MOLECULAR PHYSICS, 1967, 12 (01) :83-&

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