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

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[2] QUASICLASSICAL TRAJECTORY (AND VARIATIONAL TRANSITION-STATE THEORY) STUDY OF THE RATES AND TEMPERATURE-DEPENDENT ACTIVATION-ENERGIES OF THE REACTIONS MU+H2 (COMPLETELY THERMAL) AND H,D, AND MU+H2 (V=0,J=2)
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[3] TEMPERATURE-DEPENDENCE OF THE ACTIVATION-ENERGY - D+H-2
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[4] SEMICLASSICAL REACTION-PATH METHODS APPLIED TO CALCULATE THE TUNNELING SPLITTING IN AMMONIA
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[5] THEORETICAL-ANALYSIS OF KINETIC ISOTOPE EFFECTS - DEUTERIUM-ISOTOPE EFFECTS IN THE REACTION OF CH3 WITH METHANE
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POBLET, JM
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (16) : 3545 - 3549
[6] COMPARISON OF VARIATIONAL TRANSITION-STATE THEORY AND QUANTUM SUDDEN CALCULATIONS OF 3-DIMENSIONAL RATE COEFFICIENTS FOR THE REACTIONS D(H)+BRH-]DBR(HBR)+H
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (02) : 777 - 782
[7] CLOSE-COUPLING CALCULATIONS ON THE H + BRH-]HBR + H REACTION IN 3 DIMENSIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (04) : 1685 - 1692
[8] FUJSAKI N, 1984, J CHEM PHYS, V80, P2570
[9] Garrett B.C., 1981, Potential Energy Surfaces and Dynamics Calculations, P587
[10] IMPORTANCE OF QUARTIC ANHARMONICITY FOR BENDING PARTITION-FUNCTIONS IN TRANSITION-STATE THEORY
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