THERMOCHEMICAL KINETIC-ANALYSIS OF TUNNELING AND THE INCORPORATION OF TUNNELING CONTRIBUTIONS IN THERMOCHEMICAL KINETICS

被引：30

作者：

TRUHLAR, DG ^{[1
]}

GARRETT, BC ^{[1
]}

机构：

[1] CHEM DYNAM CORP,UPPER MARLBORO,MD 20772

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1989年 / 111卷 / 04期

关键词：

D O I：

10.1021/ja00186a010

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：1232 / 1236

页数：5

共 53 条

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JOURNAL OF PHYSICAL CHEMISTRY, 1979, 83 (14) :1915-1924

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

GARRETT, BC ;

TRUHLAR, DG .

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

[13] IMPROVED TREATMENT OF THRESHOLD CONTRIBUTIONS IN VARIATIONAL TRANSITION-STATE THEORY [J].

GARRETT, BC ;

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GREV, RS ;

MAGNUSON, AW .

JOURNAL OF PHYSICAL CHEMISTRY, 1980, 84 (13) :1730-1748

[14] 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

[15] GENERALIZED TRANSITION-STATE THEORY - BOND ENERGY BOND ORDER METHOD FOR CANONICAL VARIATIONAL CALCULATIONS WITH APPLICATION TO HYDROGEN-ATOM TRANSFER-REACTIONS [J].

GARRETT, BC ;

TRUHLAR, DG .

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[16]

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

[17] ABINITIO PREDICTIONS AND EXPERIMENTAL CONFIRMATION OF LARGE TUNNELING CONTRIBUTIONS TO RATE CONSTANTS AND KINETIC ISOTOPE EFFECTS FOR HYDROGEN-ATOM TRANSFER-REACTIONS [J].

GARRETT, BC ;

TRUHLAR, DG ;

BOWMAN, JM ;

WAGNER, AF ;

ROBIE, D ;

AREPALLI, S ;

PRESSER, N ;

GORDON, RJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (12) :3515-3516

[18] RELIABLE ABINITIO CALCULATION OF A CHEMICAL-REACTION RATE AND A KINETIC ISOTOPE EFFECT - H+H-2 AND H-2+H-2(2) [J].

GARRETT, BC ;

TRUHLAR, DG .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1979, 76 (10) :4755-4759

[19]

GARRETT BC, 1983, J PHYS CHEM-US, V87, P4454

[20]

GARRETT BC, 1980, J CHEM PHYS, V72, P3450

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