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
收藏
页码：1 / 9
页数：9
相关论文
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) [J].
CHANG, SY ;
DAVIDSON, ER ;
VINCOW, G .
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 [J].
DAVID, DJ ;
MELY, B .
THEORETICA CHIMICA ACTA, 1970, 17 (02) :145-&
[6]   OPTIMIZED GAUSSIAN BASES FOR MOLECULES .2. CONTRACTED BASES FOR HYDROGEN MOLECULE - VARIATION WITH INTERATOMIC DISTANCE [J].
DAVID, DJ .
THEORETICA CHIMICA ACTA, 1970, 19 (02) :203-&
[7]   EXTENDED HUCKEL THEORY CALCULATION OF ELECTRON PARAMAGNETIC RESONANCE HYPERFINE COUPLING CONSTANTS [J].
DRAGO, RS ;
PETERSEN, H .
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 [J].
ELLINGER, Y ;
RASSAT, A ;
SUBRA, R .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (07) :2372-2373
[9]   ELECTRON STRUCTURE AND LONG-RANGE COUPLING IN FREE BICYCLIC RADICAL [J].
ELLINGER, Y ;
RASSAT, A ;
SUBRA, R .
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 [J].
ELLINGER, Y ;
RASSAT, A ;
SUBRA, R ;
BERTHIER, G ;
MILLIE, P .
CHEMICAL PHYSICS LETTERS, 1971, 11 (03) :362-&
123