ACCURATE CALCULATIONS OF THE RATE CONSTANTS AND KINETIC ISOTOPE EFFECTS FOR TRITIUM-SUBSTITUTED ANALOGS OF THE H + H-2 REACTION

被引：20

作者：

TRUHLAR, DG ^{[1
]}

GREV, RS ^{[1
]}

GARRETT, BC ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1983年 / 87卷 / 18期

关键词：

D O I：

10.1021/j100241a013

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：3415 / 3419

页数：5

共 46 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) [J].

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[3] TEMPERATURE-DEPENDENCE OF THE ACTIVATION-ENERGY - D+H-2 [J].

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JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (05) :2768-2770

[4] 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 ;

CONNOR, JNL ;

GARRETT, BC ;

TRUHLAR, DG .

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

[5]

FLEMING D, COMMUNICATION

[6]

Garrett B. C., 1981, POTENTIAL ENERGY SUR, P587

[7] IMPORTANCE OF QUARTIC ANHARMONICITY FOR BENDING PARTITION-FUNCTIONS IN TRANSITION-STATE THEORY [J].

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TRUHLAR, DG .

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

[8] 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 [J].

GARRETT, BC ;

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JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (06) :3460-3471

[9] 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].

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DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) :4400-4413

[10] ACCURACY OF TUNNELING CORRECTIONS TO TRANSITION-STATE THEORY FOR THERMAL RATE CONSTANTS OF ATOM TRANSFER-REACTIONS [J].

GARRETT, BC ;

TRUHLAR, DG .

JOURNAL OF PHYSICAL CHEMISTRY, 1979, 83 (01) :200-203

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