A quantum scattering study of the collinear state-to-state reaction probabilities for the F+H2(0)→HF(υ′)+H system on a new potential energy surface

被引:7
|
作者
Ma, WY [1 ]
Cai, ZT [1 ]
Deng, CH [1 ]
机构
[1] Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
基金
中国国家自然科学基金;
关键词
D O I
10.1016/S0009-2614(99)00274-2
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
A new quantum scattering approach, linear combination of arrangement channels-scattering wavefunction (LCAC-SW) proposed by Deng and co-workers [Sci. China B 24 (1994) 463] is used to calculate the collinear state-to-state reaction probabilities for the F + H-2(0) --> HF(upsilon') + H system on the 6SEC potential energy surface (PES). The calculated results reflect the character of PES accurately (there is a 'shallow hollow' along the reaction coordinate on the 6SEC potential energy surface). They are compared with other theoretical research reported in the literature. It is shown that the LCAC-SW approach is one of the successful quantum scattering methods. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:121 / 125
页数:5
相关论文
共 50 条
  • [31] STATE-TO-STATE AND STATE-TO-ALL-STATES REACTIVE SCATTERING ANGULAR-DISTRIBUTIONS - F+H2-]HF+H
    EMMONS, RW
    SUCK, SH
    PHYSICAL REVIEW A, 1983, 27 (04): : 1803 - 1811
  • [32] New ab initio potential energy surfaces for the F+H2 reaction
    Li, Guoliang
    Werner, Hans-Joachim
    Lique, Francois
    Alexander, Millard H.
    JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (17):
  • [33] Exact state-to-state quantum dynamics of the F+HD→HF(v′=2)+D reaction on model potential energy surfaces
    De Fazio, Dario
    Aquilanti, Vincenzo
    Cavalli, Simonetta
    Aguilar, Antonio
    Lucas, Josep M.
    JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (06):
  • [34] QUANTUM MECHANICS OF H+H2 REACTION - EXACT SCATTERING PROBABILITIES FOR COLLINEAR COLLISIONS
    TRUHLAR, DG
    KUPPERMANN, A
    JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (07): : 3841 - +
  • [35] State-to-state reaction dynamics in crossed supersonic jets:: threshold evidence for non-adiabatic channels in F+H2
    Nizkorodov, SA
    Harper, WW
    Nesbitt, DJ
    FARADAY DISCUSSIONS, 1999, 113 : 107 - 117
  • [36] COMPARISON OF TRANSITION-STATE THEORY AND QUANTUM-MECHANICAL REACTION PROBABILITIES FOR REACTION H2+F-]H+HF
    KOEPPL, GW
    JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (04): : 1684 - 1685
  • [37] A MODIFIED LEPS POTENTIAL-ENERGY SURFACE FOR THE F+H2 REACTION - COMMENT
    BUDENHOLZER, FE
    JENG, DC
    CHEMICAL PHYSICS LETTERS, 1989, 156 (04) : 411 - 414
  • [38] Probabilities for the F+H2→HF+H reaction by the hyperquantization algorithm:: alternative sequential diagonalization schemes
    Aquilanti, V
    Cavalli, S
    De Fazio, D
    Volpi, A
    Aguilar, A
    Giménez, X
    Lucas, JM
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (06) : 1091 - 1098
  • [39] Development of the Potential Energy Surface and Current Stage of the Quantum Dynamics Studies of the F+H2/HD Reaction
    Sun, Zhigang
    Zhang, Dong H.
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2015, 115 (11) : 689 - 699
  • [40] QUANTUM DYNAMICS OF F+H2 REACTION - RESONANCE MODELS, AND ENERGY AND FLUX DISTRIBUTIONS IN TRANSITION-STATE
    LATHAM, SL
    MCNUTT, JF
    WYATT, RE
    REDMON, MJ
    JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08): : 3746 - 3755