ABINITIO SCF AND CI STUDY OF THE CYCLOPROPANE TRIMETHYLENE RADICAL CATIONS

被引:18
作者
LUNELL, S
YIN, L
HUANG, MB
机构
关键词
D O I
10.1016/0301-0104(89)80141-7
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:293 / 299
页数:7
相关论文
共 26 条
[1]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[2]  
BINKLEY JS, GAUSSIAN 82
[3]  
BOUMA WJ, 1983, ISR J CHEM, V23, P21
[4]   DYNAMICAL STUDY OF MECHANISTIC DETAILS IN ORGANIC REACTIONS .2. OVERALL STUDY OF ISOMERIZATIONS OF CYCLOPROPANE [J].
CHAPUISAT, X ;
JEAN, Y .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (22) :6325-6337
[5]   ENERGY SURFACES IN THE CYCLOPROPANE RADICAL ION AND THE PHOTO-ELECTRON SPECTRUM OF CYCLOPROPANE [J].
COLLINS, JR ;
GALLUP, GA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (06) :1530-1533
[6]   DIFFICULTIES IN ABINITIO CI CALCULATIONS OF THE HYPERFINE-STRUCTURE OF SMALL RADICALS [J].
FELLER, D ;
DAVIDSON, ER .
THEORETICA CHIMICA ACTA, 1985, 68 (01) :57-67
[7]   ABINITIO CONFIGURATION-INTERACTION CALCULATIONS OF THE HYPERFINE-STRUCTURE IN SMALL RADICALS [J].
FELLER, D ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (03) :1006-1017
[8]   AN APPROXIMATION TO FROZEN NATURAL ORBITALS THROUGH THE USE OF THE HARTREE-FOCK EXCHANGE POTENTIAL [J].
FELLER, D ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :3977-3979
[9]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[10]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].
HEHRE, WJ ;
DITCHFIELD, R ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+