TEST OF VARIATIONAL TRANSITION-STATE THEORY AND MULTIDIMENSIONAL SEMICLASSICAL TRANSMISSION COEFFICIENT METHODS AGAINST ACCURATE QUANTAL RATE CONSTANTS FOR H+H2/HD, D+H2, AND O+H2/D2/HD, INCLUDING INTRAMOLECULAR AND INTERMOLECULAR KINETIC ISOTOPE EFFECTS

被引：90

作者：

GARRETT, BC

TRUHLAR, DG

SCHATZ, GC

机构：

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

[2] NORTHWESTERN UNIV, DEPT CHEM, EVANSTON, IL 60201 USA

[3] CHEM DYNAM CORP, COLUMBUS, OH 43220 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1986年 / 108卷 / 11期

关键词：

D O I：

10.1021/ja00271a015

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：2876 / 2881

页数：6

共 71 条

[11] 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
GARRETT, BC
TRUHLAR, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (06) : 3460 - 3471
[12] A LEAST-ACTION VARIATIONAL METHOD FOR CALCULATING MULTIDIMENSIONAL TUNNELING PROBABILITIES FOR CHEMICAL-REACTIONS
GARRETT, BC
TRUHLAR, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (10) : 4931 - 4938
[13] VARIATIONAL TRANSITION-STATE THEORY, VIBRATIONALLY ADIABATIC TRANSMISSION COEFFICIENTS, AND THE UNIFIED STATISTICAL-MODEL TESTED AGAINST ACCURATE QUANTAL RATE CONSTANTS FOR COLLINEAR F+H2, H+F2, AND ISOTOPIC ANALOGS
GARRETT, BC
TRUHLAR, DG
GREV, RS
MAGNUSON, AW
CONNOR, JNL
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (04) : 1721 - 1728
[14] TEST OF VARIATIONAL TRANSITION-STATE THEORY AND THE LEAST-ACTION APPROXIMATION FOR MULTIDIMENSIONAL TUNNELING PROBABILITIES AGAINST ACCURATE QUANTAL RATE CONSTANTS FOR A COLLINEAR REACTION INVOLVING TUNNELING INTO AN EXCITED-STATE
GARRETT, BC
ABUSALBI, N
KOURI, DJ
TRUHLAR, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (05) : 2252 - 2258
[15] GENERALIZED TRANSITION-STATE THEORY - QUANTUM EFFECTS FOR COLLINEAR REACTIONS OF HYDROGEN MOLECULES AND ISOTOPICALLY SUBSTITUTED HYDROGEN MOLECULES
GARRETT, BC
TRUHLAR, DG
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1979, 83 (08) : 1079 - 1112
[16] IMPROVED TREATMENT OF THRESHOLD CONTRIBUTIONS IN VARIATIONAL TRANSITION-STATE THEORY
GARRETT, BC
TRUHLAR, DG
GREV, RS
MAGNUSON, AW
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1980, 84 (13) : 1730 - 1748
[17] WKB APPROXIMATION FOR THE REACTION-PATH HAMILTONIAN - APPLICATION TO VARIATIONAL TRANSITION-STATE THEORY, VIBRATIONALLY ADIABATIC EXCITED-STATE BARRIER HEIGHTS, AND RESONANCE CALCULATIONS
GARRETT, BC
TRUHLAR, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (01) : 309 - 317
[18] GENERALIZED TRANSITION-STATE THEORY - BOND ENERGY BOND ORDER METHOD FOR CANONICAL VARIATIONAL CALCULATIONS WITH APPLICATION TO HYDROGEN-ATOM TRANSFER-REACTIONS
GARRETT, BC
TRUHLAR, DG
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (16) : 4534 - 4548
[19] VARIATIONAL TRANSITION-STATE THEORY - PRIMARY KINETIC ISOTOPE EFFECTS FOR ATOM TRANSFER-REACTIONS
GARRETT, BC
TRUHLAR, DG
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (08) : 2559 - 2570
[20] GENERALIZED TRANSITION-STATE THEORY - CANONICAL VARIATIONAL CALCULATIONS USING THE BOND ENERGY BOND ORDER METHOD FOR BIMOLECULAR REACTIONS OF COMBUSTION PRODUCTS
GARRETT, BC
TRUHLAR, DG
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (18) : 5207 - 5217

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