TEST OF THE ACCURACY OF SMALL-CURVATURE AND MINIMUM-ENERGY REFERENCE PATHS FOR PARAMETRIZING THE SEARCH FOR LEAST-ACTION TUNNELING PATHS - (H,D)+H'BR-](H,D)BR+H'

被引：40

作者：

LYNCH, GC

TRUHLAR, DG

GARRETT, BC

机构：

[1] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA

[2] CHEM DYNAM CORP, UPPER MARLBORO, MD 20772 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1989年 / 90卷 / 06期

关键词：

D O I：

10.1063/1.455913

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：3102 / 3109

页数：8

共 28 条

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[4] A LEAST-ACTION VARIATIONAL METHOD FOR CALCULATING MULTIDIMENSIONAL TUNNELING PROBABILITIES FOR CHEMICAL-REACTIONS [J].

GARRETT, BC ;

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JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (10) :4931-4938

[5] 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

[6] 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 [J].

GARRETT, BC ;

ABUSALBI, N ;

KOURI, DJ ;

TRUHLAR, DG .

JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (05) :2252-2258

[7] 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

[8] 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

[9] WKB APPROXIMATION FOR THE REACTION-PATH HAMILTONIAN - APPLICATION TO VARIATIONAL TRANSITION-STATE THEORY, VIBRATIONALLY ADIABATIC EXCITED-STATE BARRIER HEIGHTS, AND RESONANCE CALCULATIONS [J].

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JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (01) :309-317

[10]

GARRETT BC, 1983, J PHYS CHEM-US, V87, P4553, DOI 10.1021/j100245a601

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