ELECTRONIC SYMMETRY-BREAKING IN POLYATOMIC-MOLECULES - MULTICONFIGURATION SELF-CONSISTENT FIELD-STUDY OF THE CYCLOPROPENYL RADICAL C3H3

被引：27

作者：

HOFFMANN, MR ^{[1
]}

LAIDIG, WD ^{[1
]}

KIM, KS ^{[1
]}

FOX, DJ ^{[1
]}

SCHAEFER, HF ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720

来源：

JOURNAL OF CHEMICAL PHYSICS | 1984年 / 80卷 / 01期

关键词：

D O I：

10.1063/1.446452

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：338 / 343

页数：6

共 27 条

[1] CYCLOPROPENYL FREE-RADICAL - AB-INITIO MOLECULAR-ORBITAL STUDY [J].

BAIRD, NC .

JOURNAL OF ORGANIC CHEMISTRY, 1975, 40 (05) :624-627

[2] A MULTICONFIGURATION SELF-CONSISTENT-FIELD FORMALISM UTILIZING THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].

BROOKS, BR ;

LAIDIG, WD ;

SAXE, P ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (06) :3837-3838

[3] LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION [J].

BROOKS, BR ;

LAIDIG, WD ;

SAXE, P ;

HANDY, NC ;

SCHAEFER, HF .

PHYSICA SCRIPTA, 1980, 21 (3-4) :312-322

[4] GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS [J].

BROOKS, BR ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (11) :5092-5106

[5]

BROOKS BR, 1980, P C UNITARY GROUP EV

[6] ESR-SPECTRUM OF CYCLOPROPENYL RADICAL [J].

CIRELLI, G ;

GRAF, F ;

GUNTHARD, HH .

CHEMICAL PHYSICS LETTERS, 1974, 28 (04) :494-496

[7] STRUCTURE AND DYNAMICS OF THE TRIMETHYLCYCLOPROPENYL RADICAL AS DETERMINED BY ELECTRON AND NUCLEAR MAGNETIC-RESONANCE [J].

CLOSS, GL ;

EVANOCHKO, WT ;

NORRIS, JR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (01) :350-352

[8]

Davidson E., 1974, WORLD QUANTUM CHEM, P17

[9] POTENTIAL SURFACE FOR PLANAR CYCLOPROPENYL RADICAL AND ANION [J].

DAVIDSON, ER ;

BORDEN, WT .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (05) :2191-2195

[10] 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-+

← 1 2 3 →