EVALUATION OF DYNAMIC APPROXIMATIONS FOR CALCULATING THE EFFECT OF VIBRATIONAL-EXCITATION ON REACTION-RATES - O + H-2(N=0,1) [--] OH(N=0,1) + H

被引：42

作者：

GARRETT, BC

TRUHLAR, DG

BOWMAN, JM

WAGNER, AF

机构：

[1] UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA

[2] IIT, DEPT CHEM, CHICAGO, IL 60616 USA

[3] ARGONNE NATL LAB, DIV CHEM, ARGONNE, IL 60439 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1986年 / 90卷 / 18期

关键词：

D O I：

10.1021/j100409a017

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

页码：4305 / 4311

页数：7

共 58 条

[1]

BAULCH DL, 1972, EVALUATED KINETIC DA, V1, P49

[2] QUASICLASSICAL TRAJECTORY (AND VARIATIONAL TRANSITION-STATE THEORY) STUDY OF THE RATES AND TEMPERATURE-DEPENDENT ACTIVATION-ENERGIES OF THE REACTIONS MU+H2 (COMPLETELY THERMAL) AND H,D, AND MU+H2 (V=0,J=2) [J].

BLAIS, NC ;

TRUHLAR, DG ;

GARRETT, BC .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (05) :2363-2367

[3] KINETIC ISOTOPE EFFECTS IN THE MU+H2 AND MU+D2 REACTIONS - ACCURATE QUANTUM CALCULATIONS FOR THE COLLINEAR REACTIONS AND VARIATIONAL TRANSITION-STATE THEORY PREDICTIONS FOR ONE AND 3 DIMENSIONS [J].

BONDI, DK ;

CLARY, DC ;

CONNOR, JNL ;

GARRETT, BC ;

TRUHLAR, DG .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (10) :4986-4995

[4] REACTION DYNAMICS FOR O(P-3) + H-2 AND D2 .4. REDUCED DIMENSIONALITY QUANTUM AND QUASICLASSICAL RATE CONSTANTS WITH AN ADIABATIC INCORPORATION OF THE BENDING MOTION [J].

BOWMAN, JM ;

WAGNER, AF ;

WALCH, SP ;

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :1739-1752

[5] QUASICLASSICAL TRAJECTORY STUDY OF THE REACTION O(3P)+H2-]OH+H - THE EFFECTS OF THE LOCATION OF THE POTENTIAL-ENERGY BARRIER, VIBRATIONAL-EXCITATION AND ISOTOPIC-SUBSTITUTION ON THE DYNAMICS [J].

BROIDA, M ;

PERSKY, A .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (08) :3687-3695

[6] AN IMPROVED POTENTIAL-ENERGY SURFACE FOR F+H2-]HF+H AND H+H'F-]HF+H' [J].

BROWN, FB ;

STECKLER, R ;

SCHWENKE, DW ;

TRUHLAR, DG ;

GARRETT, BC .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (01) :188-201

[7] A THEORETICAL-STUDY OF VIBRATIONALLY INDUCED REACTIONS IN COMBUSTION PROCESSES [J].

BROWN, RC .

COMBUSTION AND FLAME, 1985, 62 (01) :1-12

[8] CHEMICAL KINETIC DATA SHEETS FOR HIGH-TEMPERATURE CHEMICAL-REACTIONS [J].

COHEN, N ;

WESTBERG, KR .

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1983, 12 (03) :531-590

[9]

Dixon-Lewis G, 1977, COMPREHENSIVE CHEM K, V17, P1

[10]

DUNNING TH, 1981, POTENTIAL ENERGY SUR, P329

← 1 2 3 4 5 6 →