EFFECT OF ELECTRON CORRELATION ON SN2 ACTIVATION BARRIERS - 4TH-ORDER MBPT CALCULATIONS

被引:17
作者
CERNUSAK, I
URBAN, M
机构
关键词
D O I
10.1135/cccc19882239
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:2239 / 2249
页数:11
相关论文
共 30 条
[1]   MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].
BARTLETT, RJ .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401
[2]   MOLECULAR APPLICATIONS OF COUPLED CLUSTER AND MANY-BODY PERTURBATION-METHODS [J].
BARTLETT, RJ ;
PURVIS, GD .
PHYSICA SCRIPTA, 1980, 21 (3-4) :255-265
[3]  
BRAUMAN JI, 1987, ADV CHEM SER, P23
[4]  
CARSKY P, 1980, LECT NOTES CHEM, V16
[5]   MONTE-CARLO CALCULATIONS OF SOLVENT EFFECT IN THE REACTION F- + CH3F = F...CH3...F- [J].
CERNUSAK, I ;
URBAN, M .
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 1984, 49 (08) :1854-1868
[6]  
CERNUSAK I, 1982, CHEM ZVESTI, V36, P749
[7]  
CERNUSAK I, 1986, CHEM PHYS LETT, V128, P538, DOI 10.1016/0009-2614(86)80669-8
[9]   FORMALDEHYDE - ABINITIO MCSCF+CL TRANSITION-STATE FOR H2CO-]CO+ H-2 ON THE S0 SURFACE [J].
DUPUIS, M ;
LESTER, WA ;
LENGSFIELD, BH ;
LIU, B .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (12) :6167-6173
[10]   ABINITIO STUDY OF THE SN2 REACTIONS OF OH- AND OOH- WITH CH3CL [J].
EVANSECK, JD ;
BLAKE, JF ;
JORGENSEN, WL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (08) :2349-2353