SYSTEMATIC GVB STUDY OF HARMONIC VIBRATIONAL FREQUENCIES AND DIPOLE-MOMENT DERIVATIVES - THE VINYL RADICAL C2H3 AND OTHER SIMPLE MOLECULES

被引:67
作者
DUPUIS, M [1 ]
WENDOLOSKI, JJ [1 ]
机构
[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,NATL RESOURCE COMP CHEM,BERKELEY,CA 94720
关键词
D O I
10.1063/1.446638
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:5696 / 5702
页数:7
相关论文
共 21 条
[1]  
Bobrowicz F.W., 1977, MODERN THEORETICAL C, V3
[2]   ELECTRONIC REARRANGEMENTS DURING CHEMICAL-REACTIONS .2. PLANAR DISSOCIATION OF ETHYLENE [J].
CHEUNG, LM ;
SUNDBERG, KR ;
RUEDENBERG, K .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1979, 16 (05) :1103-1139
[3]   ABINITIO CALCULATION OF SPIN-DENSITIES IN HYDROCARBON RADICALS [J].
CHIPMAN, DM .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (02) :761-768
[4]  
DIRCHFIELD R, 1969, J CHEM PHYS, V54, P724
[5]   EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS [J].
DUPUIS, M ;
RYS, J ;
KING, HF .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (01) :111-116
[6]  
DUPUIS M, 1980, QG01 NATL RES COMP C, V1
[7]   ELECTRON SPIN RESONANCE STUDIES OF TRANSIENT ALKYL RADICALS [J].
FESSENDEN, RW ;
SCHULER, RH .
JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (09) :2147-&
[8]   ABINITIO CALCULATION OF THE TRANSITION-STATE PROPERTIES AND ADDITION RATE CONSTANTS FOR H + C2H2 AND SELECTED ISOTOPIC ANALOGS [J].
HARDING, LB ;
WAGNER, AF ;
BOWMAN, JM ;
SCHATZ, GC ;
CHRISTOFFEL, K .
JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (22) :4312-4327
[10]   EFFECT OF ELECTRON CORRELATION ON THEORETICAL VIBRATIONAL FREQUENCIES [J].
HOUT, RF ;
LEVI, BA ;
HEHRE, WJ .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (02) :234-250