RISM CALCULATION OF THE ACTIVATION BARRIER FOR ISOMERIZATION OF SOLVATED CYCLOHEXANE

被引:22
作者
SINGER, SJ [1 ]
KUHARSKI, RA [1 ]
CHANDLER, D [1 ]
机构
[1] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19104
关键词
D O I
10.1021/j100280a111
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:6015 / 6017
页数:3
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共 30 条
[1]   CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].
ALLINGER, NL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134
[2]   THE INFLUENCE OF INTRAMOLECULAR VIBRATIONAL-RELAXATION ON THE PRESSURE-DEPENDENCE OF UNIMOLECULAR RATE CONSTANTS [J].
BORKOVEC, M ;
STRAUB, JE ;
BERNE, BJ .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (01) :146-149
[3]   OPTIMIZED CLUSTER EXPANSIONS FOR CLASSICAL FLUIDS .2. THEORY OF MOLECULAR LIQUIDS [J].
CHANDLER, D ;
ANDERSEN, HC .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (05) :1930-+
[4]   STATISTICAL-MECHANICS OF ISOMERIZATION DYNAMICS IN LIQUIDS AND TRANSITION-STATE APPROXIMATION [J].
CHANDLER, D .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (06) :2959-2970
[5]   EXCESS ELECTRONS IN SIMPLE FLUIDS .1. GENERAL EQUILIBRIUM-THEORY FOR CLASSICAL HARD-SPHERE SOLVENTS [J].
CHANDLER, D ;
SINGH, Y ;
RICHARDSON, DM .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :1975-1982
[6]  
Chandler D., 1982, STUDIES STATISTICAL, V8, P275
[7]   EVALUATION OF REACTION FREE-ENERGY SURFACES IN AQUEOUS-SOLUTION - AN INTEGRAL-EQUATION APPROACH [J].
CHILES, RA ;
ROSSKY, PJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (22) :6867-6868
[8]  
Glasstone S, 1941, THEORY RATE PROCESSE
[9]  
GROTE RF, 1980, J CHEM PHYS, V73, P2700
[10]   DYNAMICAL EFFECTS ON CONFORMATIONAL ISOMERIZATION OF CYCLOHEXANE [J].
HASHA, DL ;
EGUCHI, T ;
JONAS, J .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (03) :1571-1573