THEORETICAL CALCULATIONS FOR THE BARRIERS TO INTERNAL-ROTATION IN THE NEOPENTYL AND ISOBUTYL RADICALS

被引：21
作者：
PACANSKY, J
SCHUBERT, W
机构：
来源：
JOURNAL OF CHEMICAL PHYSICS | 1982年 / 76卷 / 03期
关键词：
D O I：
10.1063/1.443106
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：1459 / 1466
页数：8
相关论文
共 16 条
[1]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[2]   MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES [J].
DUPUIS, M ;
KING, HF .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (09) :3998-4004
[3]   EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS [J].
DUPUIS, M ;
RYS, J ;
KING, HF .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (01) :111-116
[4]  
Kochi J.K, 1975, ADV FREE RADICAL CHE, V5, P189
[5]   EFFICIENT DETERMINATION AND CHARACTERIZATION OF TRANSITION-STATES USING ABINITIO METHODS [J].
KOMORNICKI, A ;
ISHIDA, K ;
MOROKUMA, K ;
DITCHFIELD, R ;
CONRAD, M .
CHEMICAL PHYSICS LETTERS, 1977, 45 (03) :595-602
[6]  
LISTER DG, 1978, INTERNAL ROTATION IN
[7]   ANISOTROPIC PROTON HYPERFINE INTERACTION IN ELECTRON-SPIN RESONANCE-SPECTRUM OF ETHYL RADICAL [J].
MCDOWELL, CA ;
RAGHUNATHAN, P ;
SHIMOKOSHI, K .
JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (01) :114-117
[8]   RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS [J].
MCIVER, JW ;
KOMORNICKI, A .
CHEMICAL PHYSICS LETTERS, 1971, 10 (03) :303-+
[9]   ABINITIO STUDY FOR THE STRUCTURE OF PROPANE AND THE NORMAL-PROPYL RADICAL [J].
PACANSKY, J ;
DUPUIS, M .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (05) :2095-2098
[10]   ABINITIO STUDY ON THE ISOPROPYL RADICAL [J].
PACANSKY, J ;
DUPUIS, M .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (04) :1867-1872
12