ABINITIO PROJECTED-UNRESTRICTED HARTREE-FOCK CALCULATIONS - METHYL RADICAL AND OZONE MOLECULE

被引：11

作者：

LENGSFIELD, BH

SCHUG, JC

机构：

来源：

MOLECULAR PHYSICS | 1978年 / 35卷 / 04期

关键词：

D O I：

10.1080/00268977800100811

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：1113 / 1123

页数：11

共 38 条

[1] SINGLE DETERMINANT WAVE FUNCTIONS [J].

AMOS, AT ;

HALL, GG .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1961, 263 (1312) :483-+

[2] UNRESTRICTED HARTREE-FOCK CALCULATIONS .I. IMPROVED METHOD OF COMPUTING SPIN PROPERTIES [J].

AMOS, T ;

SNYDER, LC .

JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (06) :1773-&

[3]

BOYS SF, 1966, QUANTUM THEORY ATOMS, P253

[4] RESONANCE ENERGIES AND CHARGE DISTRIBUTIONS OF UNSATURATED HYDROCARBON RADICALS AND IONS [J].

BRICKSTOCK, A ;

POPLE, JA .

TRANSACTIONS OF THE FARADAY SOCIETY, 1954, 50 (09) :901-911

[5] THEORY OF HYPERFINE SPLITTINGS OF PI-ELECTRON FREE RADICALS .2. NONEMPIRICAL CALCULATIONS OF METHYL RADICAL (PLANAR) [J].

CHANG, SY ;

DAVIDSON, ER ;

VINCOW, G .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (04) :1740-&

[6]

COULSON CA, 1949, PHILOS MAG, V40, P386

[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[8] AB-INITIO STUDY OF ELECTRONIC-STRUCTURE AND HYPERFINE COUPLING IN SIMPLE HYDROCARBON RADICALS .1. TEST OF CALCULATION METHOD ON METHYL AND VINYL [J].

ELLINGER, Y ;

RASSAT, A ;

SUBRA, R ;

BERTHIER, G .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (01) :1-9

[9] GENERALIZED ORBITAL DESCRIPTION OF REACTIONS SMALL MOLECULES [J].

GODDARD, WA ;

LADNER, RC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (25) :6750-&

[10] GENERALIZED VALENCE BOND DESCRIPTION OF BONDING IN LOW-LYING STATES OF MOLECULES [J].

GODDARD, WA ;

DUNNING, TH ;

HUNT, WJ ;

HAY, PJ .

ACCOUNTS OF CHEMICAL RESEARCH, 1973, 6 (11) :368-376

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