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

[21] VARIATIONAL TRANSITION-STATE THEORY AND VIBRATIONALLY ADIABATIC TRANSMISSION COEFFICIENTS FOR KINETIC ISOTOPE EFFECTS IN THE CL-H-H REACTION SYSTEM
GARRETT, BC
TRUHLAR, DG
MAGNUSON, AW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (02) : 1029 - 1043
[22] GARRETT BC, 1983, J PHYS CHEM-US, V87, P4553, DOI 10.1021/j100245a600
[23] CORRECTION
GARRETT, BC
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1980, 84 (06) : 682 - 682
[24] RELIABLE ABINITIO CALCULATION OF A CHEMICAL-REACTION RATE AND A KINETIC ISOTOPE EFFECT - H+H-2 AND H-2+H-2(2)
GARRETT, BC
TRUHLAR, DG
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1979, 76 (10) : 4755 - 4759
[25] 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
GARRETT, BC
TRUHLAR, DG
MAGNUSON, AW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (05) : 2321 - 2331
[26] GARRETT BC, INT J QUANTUM CHEM
[27] MULTICHANNEL DISTORTED-WAVE BORN APPROXIMATION FOR REACTIVE SCATTERING
HUBBARD, LM
SHI, S
MILLER, WH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (05) : 2381 - 2387
[28] POLYATOMIC CANONICAL VARIATIONAL THEORY FOR CHEMICAL-REACTION RATES - SEPARABLE-MODE FORMALISM WITH APPLICATION TO OH+H2-]H2O+H
ISAACSON, AD
TRUHLAR, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (03) : 1380 - 1391
[29] IMPROVED CANONICAL AND MICROCANONICAL VARIATIONAL TRANSITION-STATE THEORY CALCULATIONS FOR A POLYATOMIC REACTION - OH+H-2-]H2O+H
ISAACSON, AD
SUND, MT
RAI, SN
TRUHLAR, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (03) : 1338 - 1340
[30] CLASSICAL TRAJECTORY STUDY OF EFFECT OF VIBRATIONAL ENERGY ON REACTION OF MOLECULAR-HYDROGEN WITH ATOMIC OXYGEN
JOHNSON, BR
WINTER, NW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (09) : 4116 - 4120

← 1 2 3 4 5 6 7 8 →