RELIABLE ABINITIO CALCULATION OF A CHEMICAL-REACTION RATE AND A KINETIC ISOTOPE EFFECT - H+H-2 AND H-2+H-2(2)

被引:108
|
作者
GARRETT, BC
TRUHLAR, DG
机构
关键词
D O I
10.1073/pnas.76.10.4755
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
引用
收藏
页码:4755 / 4759
页数:5
相关论文
共 50 条
  • [1] ABINITIO CALCULATION OF THE RATE-CONSTANT FOR THE OH+H2-]H2O+H REACTION
    SCHATZ, GC
    WALCH, SP
    JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01): : 776 - 778
  • [2] THE ACTIVATION ENERGY OF THE H+H-2 REACTION
    GRIFFING, V
    VANDERSLICE, JT
    JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (06): : 1142 - 1143
  • [3] THEORETICAL AND EXPERIMENTAL RATE CONSTANTS FOR 2 ISOTOPIC MODIFICATIONS OF THE REACTION H+H-2
    MICHAEL, JV
    FISHER, JR
    BOWMAN, JM
    SUN, QY
    SCIENCE, 1990, 249 (4966) : 269 - 271
  • [4] Quantum instanton calculation of rate constants for the C2H6 + H → C2H5 + H2 reaction: anharmonicity and kinetic isotope effects
    Wang, Wenji
    Zhao, Yi
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (43) : 19362 - 19370
  • [5] Theoretical study of kinetic isotope effects on rate constants for the H2+C2H→H+C2H2 reaction and its isotopic variants
    Kurosaki, Y
    Takayanagi, T
    JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (10): : 4060 - 4072
  • [6] Reaction rates and kinetic isotope effects of H2 + OH → H2O + H
    Meisner, Jan
    Kaestner, Johannes
    JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (17):
  • [7] ABINITIO APPROACH TO ORGANIC-REACTION RATES - KINETIC ISOTOPE EFFECTS IN THE REACTION H + C2H4-]C2H5
    NAGASE, S
    FUENO, T
    MOROKUMA, K
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (19) : 5849 - 5851
  • [8] NUMERICAL STUDY OF THE GEOMETRIC PHASE IN THE H+H-2 REACTION
    LEPETIT, B
    KUPPERMANN, A
    CHEMICAL PHYSICS LETTERS, 1990, 166 (5-6) : 581 - 588
  • [9] THE KINETIC ISOTOPE EFFECT IN THE REACTION OF H-2 WITH OH
    EHHALT, DH
    DAVIDSON, JA
    CANTRELL, CA
    FRIEDMAN, I
    TYLER, S
    JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES, 1989, 94 (D7) : 9831 - 9836
  • [10] AN ABINITIO DETERMINATION OF THE RATE-CONSTANT FOR H2+C2H-]H+C2H2
    HARDING, LB
    SCHATZ, GC
    CHILES, RA
    JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (10): : 5172 - 5173