Reaction cross section and rate constant calculations for the D+H2(v=0,1) -&gt HD+H reaction on three ab initio potential energy surfaces. A quasiclassical trajectory study

被引:0
|
作者
Aoiz, F.J.
Banares, L.
Diez-Rojo, T.
Herrero, V.J.
Rabanos, Saes V.
机构
来源
Journal of Physical Chemistry | 1996年 / 100卷 / 10期
关键词
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [31] Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H2→HF+H reaction on two ab initio potential energy surfaces
    Castillo, JF
    Hartke, B
    Werner, HJ
    Aoiz, FJ
    Bañares, L
    Martínez-Haya, B
    JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (17): : 7224 - 7237
  • [32] Collision energy dependence of the O(1D)+HCl→OH+Cl(2P) reaction studied by crossed beam scattering and quasiclassical trajectory calculations on ab initio potential energy surfaces
    Kohguchi, Hiroshi
    Suzuki, Toshinori
    Nanbu, Shinkoh
    Ishida, Toshimasa
    Mil'nikov, Gennady V.
    Oloyede, Ponmile
    Nakamura, Hiroki
    JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (05): : 818 - 825
  • [33] THE D+H-2(V=1,J)-]HD(V'J')+H REACTION - A DETAILED QUASI-CLASSICAL TRAJECTORY STUDY
    AOIZ, FJ
    BUCHENAU, HK
    HERRERO, VJ
    RABANOS, VS
    JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (04): : 2789 - 2799
  • [34] Dynamics of the reaction CH2OH+ -&gt CHO+ + H2. Translational energy release from ab initio trajectory calculations
    Uggerud, Einar
    Helgaker, Trygve
    Journal of the American Chemical Society, 1992, 114 (11)
  • [35] Quantum integral cross-section and rate constant of the O(1D)+ H2 → OH+H reaction on a new potential energy surface
    Lin, SY
    Guo, H
    CHEMICAL PHYSICS LETTERS, 2004, 385 (3-4) : 193 - 197
  • [36] A QUASICLASSICAL TRAJECTORY STUDY OF MODE SPECIFIC REACTION-RATE ENHANCEMENTS IN H+H2O (V1V2V3)-]OH+H2
    ELGERSMA, H
    SCHATZ, GC
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1981, : 611 - 619
  • [37] ENERGY-DEPENDENCE OF THE REACTION CROSS-SECTION FOR THE F+H2(UPSILON=0,J=0,1,2)-]HF(UPSILON')+H REACTION FROM QUASI-CLASSICAL TRAJECTORY CALCULATIONS
    AOIZ, FJ
    BANARES, L
    HERRERO, VJ
    RABANOS, VS
    CHEMICAL PHYSICS, 1994, 187 (03) : 227 - 240
  • [38] Theoretical insight into stereodynamics of the O(1D) + H2 (v=0-3, j=0) → OH plus H reaction: A quasiclassical trajectory (QCT) study
    Chen, Tian-Yun
    Zhang, Wei-Ping
    Wang, Xin-Qiang
    Zhao, Guang-Jiu
    CHEMICAL PHYSICS, 2009, 365 (03) : 158 - 163
  • [39] Reaction cross sections for the H+D2(ν0=1)→HD+D and D+H2(ν0=1)→DH+H systems.: A multiconfiguration time-dependent Hartree (MCTDH) wave packet propagation study
    Sukiasyan, S
    Meyer, HD
    JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (24): : 10641 - 10647
  • [40] Differential cross section for the H+D2→HD(v′=1,j′=2,6,10)+D reaction as a function of collision energy
    Koszinowski, Konrad
    Goldberg, Noah T.
    Zhang, Jianyang
    Zare, Richard N.
    Bouakline, Foudhil
    Althorpe, Stuart C.
    JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (12):