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

被引：138

作者：

GARRETT, BC ^{[1
]}

TRUHLAR, DG ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1984年 / 81卷 / 01期

关键词：

D O I：

10.1063/1.447386

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：309 / 317

页数：9

共 92 条

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JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (10) :5981-5989

[5] EXACT QUANTUM AND VIBRATIONALLY ADIABATIC QUANTUM, SEMICLASSICAL AND QUASICLASSICAL STUDY OF THE COLLINEAR REACTIONS CL+MUCL, CL+HCL, CL+DCL [J].

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MOLECULAR PHYSICS, 1983, 50 (03) :467-488

[6] 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 ;

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GARRETT, BC ;

TRUHLAR, DG .

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

[7] VINYLIDENE - POTENTIAL-ENERGY SURFACE AND UNIMOLECULAR REACTION DYNAMICS [J].

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JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (09) :4347-4354

[8] APPLICATIONS OF A SIMPLE DYNAMICAL MODEL TO THE REACTION-PATH HAMILTONIAN - TUNNELING CORRECTIONS TO RATE CONSTANTS, PRODUCT STATE DISTRIBUTIONS, LINE WIDTHS OF LOCAL MODE OVERTONES, AND MODE SPECIFICITY IN UNIMOLECULAR DECOMPOSITION [J].

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[9] COMPARISON OF VARIATIONAL TRANSITION-STATE THEORY AND QUANTUM SUDDEN CALCULATIONS OF 3-DIMENSIONAL RATE COEFFICIENTS FOR THE REACTIONS D(H)+BRH-]DBR(HBR)+H [J].

CLARY, DC ;

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[10] EXCHANGE-REACTIONS OF HYDROGEN HALIDES WITH HYDROGENIC ATOMS [J].

CLARY, DC .

CHEMICAL PHYSICS, 1982, 71 (01) :117-125

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