AB-INITIO MO LCAO UHF CALCULATIONS OF STABILITY IN DIMERIC ETHYLENE RADICAL IONS

被引:14
作者
ALMLOF, J
LUND, A
THUOMAS, KA
机构
[1] UNIV STOCKHOLM,INST THEORET PHYS,STOCKHOLM,SWEDEN
[2] SWEDISH RES COUNCILS LAB,NYKOPING,SWEDEN
[3] AB ATOMENERGI,STUDSVIK,NYKOPING,SWEDEN
关键词
D O I
10.1016/0009-2614(75)85198-0
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:190 / 192
页数:3
相关论文
共 10 条
[1]  
ALMLOF J, 1972, 2ND P SEM COMP PROBL, P14
[2]   The naphthalene dimer cation, (C10H8)(2)(+) [J].
Badger, B. ;
Brocklehurst, B. ;
Russell, R. D. .
CHEMICAL PHYSICS LETTERS, 1967, 1 (04) :122-124
[3]   ELECTRON SPIN RESONANCE SPECTRA OF MONOMERIC AND DIMERIC CATION RADICALS [J].
HOWARTH, OW ;
FRAENKEL, GK .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (12) :6258-&
[4]   GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&
[5]   ELECTRON SPIN RESONANCE EVIDENCE ON NATURE OF TRAPPED POSITIVE HOLES IN GAMMA-IRRADIATED 3-METHYLPENTANE SYSTEMS AT 77 DEGREES K [J].
ICHIKAWA, T ;
LUDWIG, PK .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1969, 91 (04) :1023-&
[6]   ELECTRON-SPIN RESONANCE STUDY OF ALLYLIC MONOMER RADICAL FORMATION FROM TETRAMETHYLETHYLENE DIMER RADICAL CATION DUE TO INTRAMOLECULAR PROTON-TRANSFER IN GAMMA-IRRADIATED 3-METHYLPENTANE GLASSES [J].
ICHIKAWA, T ;
OHTA, N .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (24) :8175-8177
[7]   MOLECULAR-ORBITAL CALCULATIONS OF STABILITY AND SPIN DENSITY DISTRIBUTION IN POLYMERIC AROMATIC RADICAL IONS [J].
KINELL, PO ;
LUND, A .
ACTA CHEMICA SCANDINAVICA, 1972, 26 (02) :444-&
[8]   STRUCTURE AND REACTIVITY OF C4H8+IONS FORMED IN RADIOLYSIS OF CYCLOALKANES IN GAS PHASE [J].
LIAS, SG ;
AUSLOOS, P .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (07) :1840-+
[9]   CAUSSIAN BASIS SETS FOR FIRST AND SECOND ROW ATOMS [J].
ROOS, B ;
SIEGBAHN, P .
THEORETICA CHIMICA ACTA, 1970, 17 (03) :209-&
[10]   KINETICS OF DIMERIZATION OF C6H6+ ION IN GASEOUS BENZENE [J].
WEXLER, S ;
POBO, LG .
JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (02) :257-&