VARIATIONAL TRANSITION-STATE THEORY CALCULATIONS OF THE REACTION-RATES OF F WITH H2, D2, AND HD AND THE INTERMOLECULAR AND INTRAMOLECULAR KINETIC ISOTOPE EFFECTS

被引：109

作者：

STECKLER, R ^{[1
]}

TRUHLAR, DG ^{[1
]}

GARRETT, BC ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1985年 / 82卷 / 12期

关键词：

D O I：

10.1063/1.448585

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：5499 / 5505

页数：7

共 35 条

[11] NEW SEMI-EMPIRICAL METHOD OF MODELING POTENTIAL-ENERGY SURFACES FOR GENERALIZED TST AND APPLICATION TO THE KINETIC ISOTOPE EFFECTS IN THE CL-H-H SYSTEM [J].

GARRETT, BC ;

TRUHLAR, DG ;

MAGNUSON, AW .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (05) :2321-2331

[12]

GARRETT BC, 1983, J PHYS CHEM-US, V87, P4554, DOI 10.1021/j100245a603

[13] HYDROGEN ABSTRACTION REACTIONS BY ATOMIC FLUORINE .3. TEMPERATURE-DEPENDENCE OF INTERMOLECULAR KINETIC ISOTOPE-EFFECT FOR THERMAL F AND H2 REACTION [J].

GRANT, ER ;

ROOT, JW .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (07) :2970-2979

[14] ABSOLUTE RATE COEFFICIENTS FOR F+H-2 AND F+D2 AT T=295-765 K [J].

HEIDNER, RF ;

BOTT, JF ;

GARDNER, CE ;

MELZER, JE .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (09) :4815-4821

[15]

LEE YT, 1984, 5TH AM C THEOR C GRA

[16]

LIU B, 1984, 188TH ACS NAT M PHIL

[17]

Melander L, 1980, REACTION RATES ISOTO

[18] COMMENT ON MULTIPLE POTENTIAL-ENERGY SURFACES FOR REACTIONS OF SPECIES IN DEGENERATE ELECTRONIC STATES [J].

MUCKERMA.JT ;

NEWTON, MD .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (06) :3191-&

[19] RATE CONSTANTS FROM MONTE-CARLO QUASI-CLASSICAL TRAJECTORY CALCULATIONS - PROCEDURE FOR IMPORTANCE SAMPLING [J].

MUCKERMAN, JT ;

FAIST, MB .

JOURNAL OF PHYSICAL CHEMISTRY, 1979, 83 (01) :79-88

[20]

MUCKERMAN JT, 1981, THEOR CHEM ADV PER A, V6, P1

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