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

被引：38

作者：

ELLINGER, Y

RASSAT, A

SUBRA, R

BERTHIER, G

机构：

[1] CEN,DEPT RECH FONDAMENTALE,LAB CHIM ORG PHYS,BP 85,F-38041 GRENOBLE,FRANCE

[2] LAB CHIM QUANTIQUE,13 RUE PIERRE & MARIE CURIE,75005 PARIS,FRANCE

来源：

JOURNAL OF CHEMICAL PHYSICS | 1975年 / 62卷 / 01期

关键词：

D O I：

10.1063/1.430262

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：1 / 9

页数：9

共 27 条

[1] BERTHIER G, 1964, MOLECULAR ORBITALS C, P57
[2] BOYS SF, 1966, QUANTUM THEORY ATOMS, P253
[3] THEORY OF HYPERFINE SPLITTINGS OF PI-ELECTRON FREE RADICALS .2. NONEMPIRICAL CALCULATIONS OF METHYL RADICAL (PLANAR)
CHANG, SY
DAVIDSON, ER
VINCOW, G
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (04) : 1740 - &
[4] Clementi E., 1966, J COMPUT PHYS, V1, P223
[5] OPTIMIZED GAUSSIAN BASES FOR MOLECULES .1. HYDROGEN
DAVID, DJ
MELY, B
[J]. THEORETICA CHIMICA ACTA, 1970, 17 (02): : 145 - &
[6] OPTIMIZED GAUSSIAN BASES FOR MOLECULES .2. CONTRACTED BASES FOR HYDROGEN MOLECULE - VARIATION WITH INTERATOMIC DISTANCE
DAVID, DJ
[J]. THEORETICA CHIMICA ACTA, 1970, 19 (02): : 203 - &
[7] EXTENDED HUCKEL THEORY CALCULATION OF ELECTRON PARAMAGNETIC RESONANCE HYPERFINE COUPLING CONSTANTS
DRAGO, RS
PETERSEN, H
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (16) : 3978 - &
[8] THEORETICAL ANALYSIS OF LONG-RANGE HYPERFINE INTERACTIONS IN ALIPHATIC FREE-RADICALS - ORIGIN OF W AND ANTI-W RULES
ELLINGER, Y
RASSAT, A
SUBRA, R
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (07) : 2372 - 2373
[9] ELECTRON STRUCTURE AND LONG-RANGE COUPLING IN FREE BICYCLIC RADICAL
ELLINGER, Y
RASSAT, A
SUBRA, R
[J]. JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1971, 68 (05) : 730 - &
[10] INTERPLAY OF DIRECT AND INDIRECT COUPLING CONTRIBUTIONS IN PROTON HYPERFINE SPLITTING CONSTANTS OF ALKYL RADICALS
ELLINGER, Y
RASSAT, A
SUBRA, R
BERTHIER, G
MILLIE, P
[J]. CHEMICAL PHYSICS LETTERS, 1971, 11 (03) : 362 - &

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