IMPROVED CANONICAL VARIATIONAL THEORY FOR CHEMICAL-REACTION RATES - CLASSICAL MECHANICAL THEORY AND APPLICATIONS TO COLLINEAR REACTIONS

被引:61
作者
GARRETT, BC [1 ]
TRUHLAR, DG [1 ]
机构
[1] UNIV MINNESOTA,DEPT CHEM,CHEM DYNAM LAB,MINNEAPOLIS,MN 55455
关键词
D O I
10.1021/j100444a020
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:805 / 812
页数:8
相关论文
共 44 条
[1]  
[Anonymous], 1967, ADV CHEM PHYS, DOI 10.1002/9780470140154.ch5
[2]   EXACT QUANTUM-MECHANICAL STUDY OF ISOTOPIC COLLINEAR REACTIVE SYSTEMS H2+CL AND D2+CL [J].
BAER, M .
MOLECULAR PHYSICS, 1974, 27 (05) :1429-1435
[3]   ISOTOPIC REACTIVE SYSTEMS H+CL2 AND D+CL2 - QUANTUM-MECHANICAL TREATMENT OF COLLINEAR ARRANGEMENT [J].
BAER, M .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (03) :1057-1064
[4]   COMPARISON OF QUASI-CLASSICAL, TRANSITION-STATE THEORY, AND QUANTUM CALCULATIONS OF RATE CONSTANTS AND ACTIVATION-ENERGIES FOR THE COLLINEAR REACTION X+F2-]XF+F (X=MU,H,D,T) [J].
CONNOR, JNL ;
JAKUBETZ, W ;
LAGANA, A .
JOURNAL OF PHYSICAL CHEMISTRY, 1979, 83 (01) :73-78
[5]   EFFECT OF CURVATURE OF REACTION PATH ON DYNAMIC EFFECTS IN ENDOTHERMIC CHEMICAL-REACTIONS AND PRODUCT ENERGIES IN EXOTHERMIC REACTIONS [J].
DUFF, JW ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (06) :2477-2491
[6]   COMPARISON OF QUANTUM-MECHANICAL AND QUASI-CLASSICAL CALCULATIONS OF COLLINEAR REACTION-RATE CONSTANTS FOR H+CL2 AND D+CL2 SYSTEMS [J].
ESSEN, H ;
BILLING, GD ;
BAER, M .
CHEMICAL PHYSICS, 1976, 17 (04) :443-449
[7]   ACCURACY OF TUNNELING CORRECTIONS TO TRANSITION-STATE THEORY FOR THERMAL RATE CONSTANTS OF ATOM TRANSFER-REACTIONS [J].
GARRETT, BC ;
TRUHLAR, DG .
JOURNAL OF PHYSICAL CHEMISTRY, 1979, 83 (01) :200-203
[8]  
GARRETT BC, 1979, J PHYS CHEM-US, V83, P3058, DOI 10.1021/j100486a600
[9]   GENERALIZED TRANSITION-STATE THEORY - QUANTUM EFFECTS FOR COLLINEAR REACTIONS OF HYDROGEN MOLECULES AND ISOTOPICALLY SUBSTITUTED HYDROGEN MOLECULES [J].
GARRETT, BC ;
TRUHLAR, DG .
JOURNAL OF PHYSICAL CHEMISTRY, 1979, 83 (08) :1079-1112
[10]   GENERALIZED TRANSITION-STATE THEORY - BOND ENERGY BOND ORDER METHOD FOR CANONICAL VARIATIONAL CALCULATIONS WITH APPLICATION TO HYDROGEN-ATOM TRANSFER-REACTIONS [J].
GARRETT, BC ;
TRUHLAR, DG .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (16) :4534-4548