REACTION-RATES OF H(H2), D(H2), AND H(D2) VANDERWAALS MOLECULES AND THE THRESHOLD BEHAVIOR OF THE BIMOLECULAR GAS-PHASE RATE COEFFICIENT

被引:57
作者
HANCOCK, GC
MEAD, CA
TRUHLAR, DG
VARANDAS, AJC
机构
[1] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA
[2] UNIV COIMBRA, DEPT QUIM, P-3409 COIMBRA, PORTUGAL
关键词
D O I
10.1063/1.456879
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:3492 / 3503
页数:12
相关论文
共 79 条
[1]   SEMICLASSICAL REACTION-PATH METHODS APPLIED TO CALCULATE THE TUNNELING SPLITTING IN AMMONIA [J].
BROWN, FB ;
TUCKER, SC ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (09) :4451-4455
[2]   HYDROGEN ABSTRACTION BY METHYL RADICALS IN GLASSES [J].
DOBA, T ;
INGOLD, KU ;
SIEBRAND, W ;
WILDMAN, TA .
FARADAY DISCUSSIONS, 1984, 78 :175-191
[3]   The penetration of a potential barrier by electrons [J].
Eckart, C .
PHYSICAL REVIEW, 1930, 35 (11) :1303-1309
[4]   A COLLINEAR QUANTAL STUDY OF VIBRATIONAL PREDISSOCIATION AND PREREACTION OF VANDERWAALS MOLECULES [J].
ENGEL, V ;
SCHINKE, R ;
POLLAK, E .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (03) :1596-1603
[5]   GENERALIZED TRANSITION-STATE THEORY CALCULATIONS FOR THE REACTIONS D+H2 AND H+D2 USING AN ACCURATE POTENTIAL-ENERGY SURFACE - EXPLANATION OF THE KINETIC ISOTOPE EFFECT [J].
GARRETT, BC ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (06) :3460-3471
[6]   SEMICLASSICAL VARIATIONAL TRANSITION-STATE CALCULATIONS FOR THE REACTIONS OF H AND D WITH THERMAL AND VIBRATIONALLY EXCITED H-2 [J].
GARRETT, BC ;
TRUHLAR, DG ;
VARANDAS, AJC ;
BLAIS, NC .
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 1986, 18 (09) :1065-1077
[7]   VARIATIONAL TRANSITION-STATE THEORY AND TUNNELING FOR A HEAVY LIGHT HEAVY REACTION USING AN ABINITIO POTENTIAL-ENERGY SURFACE - CL-37+H(D) CL-35-]H(D) CL-37+CL-35 [J].
GARRETT, BC ;
TRUHLAR, DG ;
WAGNER, AF ;
DUNNING, TH .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) :4400-4413
[8]   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
[9]   IMPROVED TREATMENT OF THRESHOLD CONTRIBUTIONS IN VARIATIONAL TRANSITION-STATE THEORY [J].
GARRETT, BC ;
TRUHLAR, DG ;
GREV, RS ;
MAGNUSON, AW .
JOURNAL OF PHYSICAL CHEMISTRY, 1980, 84 (13) :1730-1748
[10]   WKB APPROXIMATION FOR THE REACTION-PATH HAMILTONIAN - APPLICATION TO VARIATIONAL TRANSITION-STATE THEORY, VIBRATIONALLY ADIABATIC EXCITED-STATE BARRIER HEIGHTS, AND RESONANCE CALCULATIONS [J].
GARRETT, BC ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (01) :309-317