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

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页码：1459 / 1466

页数：8

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共 16 条

[1] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +
[2] MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES
DUPUIS, M
KING, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (09) : 3998 - 4004
[3] EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS
DUPUIS, M
RYS, J
KING, HF
[J]. 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
KOMORNICKI, A
ISHIDA, K
MOROKUMA, K
DITCHFIELD, R
CONRAD, M
[J]. 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
MCDOWELL, CA
RAGHUNATHAN, P
SHIMOKOSHI, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (01) : 114 - 117
[8] RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS
MCIVER, JW
KOMORNICKI, A
[J]. CHEMICAL PHYSICS LETTERS, 1971, 10 (03) : 303 - +
[9] ABINITIO STUDY FOR THE STRUCTURE OF PROPANE AND THE NORMAL-PROPYL RADICAL
PACANSKY, J
DUPUIS, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (05) : 2095 - 2098
[10] ABINITIO STUDY ON THE ISOPROPYL RADICAL
PACANSKY, J
DUPUIS, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (04) : 1867 - 1872