Collision energy effects on the dynamics of the reaction O(3P)+CH4(X1A1)→OH(X2Π)+CH3(X2A2")

被引：18
|
作者：
Sayós, R
Hernando, J
Puyuelo, MP
Enríquez, PA
González, M
机构：
[1] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain
[2] Univ Barcelona, Ctr Recerca Quim Teor, E-08028 Barcelona, Spain
[3] Univ La Fioja, Dept Quim, E-26004 Logrono, Spain
来源：
CHEMICAL PHYSICS LETTERS | 2001年 / 341卷 / 5-6期
关键词：
D O I：
10.1016/S0009-2614(01)00518-8
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 study of the collision energy effects on the dynamics of the title reaction was performed using the quasi-classical trajectories (QCT) method and an analytical triatomic potential energy surface recently derived by our group. Scalar and two-vector properties of the reaction were analysed in terms of the collision energy. The results obtained can be rationalised in terms of the coexistence of reactive trajectories with rebound and non-rebound features, both corresponding to an abstraction reaction mechanism. Future work should account for both the full dimensionality of the system and the possibility of quantum effects. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：608 / 618
页数：11
相关论文
共 50 条
  • [21] EXCESS MOLAR ENTHALPIES OF (X(1)CH(3)CH(2)COOCH(2)CH(3)+X(2)CH(3)(CH2)(4)CH3+(1-X(1)-X(2))CH3(CH2)(V-2)CH3), (V=10,12), AT THE TEMPERATURE 298.15 K
    LOPEZ, M
    CARBALLO, E
    FRANJO, C
    SALGADO, J
    VIJANDE, J
    LEGIDO, JL
    JOURNAL OF CHEMICAL THERMODYNAMICS, 1995, 27 (11): : 1281 - 1290
  • [22] EXCESS MOLAR ENTHALPIES OF (X(1)CH(3)CH(2)COCH(2)CH(3)+X(2)CH(3)(CH2)(4)CH3+(1-X(1)-X(2))CH3(CH2)(V-2)CH3) (V=9 AND 12) AT THE TEMPERATURE 298.15 K
    LOPEZ, M
    CARBALLO, E
    LEGIDO, JL
    SALGADO, J
    VIJANDE, J
    ANDRADE, MIP
    JOURNAL OF CHEMICAL THERMODYNAMICS, 1995, 27 (08): : 879 - 886
  • [23] CH3NO2+X(X = H, OH, CH3, CH2[3B1],O[3P])→CH2NO2+XH -: Transition states structures and potential barriers DFT study of absorption hydrogen reaction
    Ji, YQ
    Feng, WL
    Xu, ZF
    Lei, M
    Hao, MR
    ACTA CHIMICA SINICA, 2001, 59 (12) : 2099 - 2104
  • [24] Effect of collision energy on the reaction mechanism of C(3P) + OH(X2Π) → CO(X1Σ+) + H(2S)
    Yanru Huang
    Journal of Molecular Modeling, 2015, 21
  • [25] Effect of collision energy on the reaction mechanism of C(3P)+OH(X2Π)→CO(X1Σ+)+H(2S)
    Huang, Yanru
    JOURNAL OF MOLECULAR MODELING, 2015, 21 (04)
  • [26] Direct dynamics investigation of the reaction S(3P) + CH4 → CH3 + SH(2Π)
    Alves, Tiago Vinicius
    Alves, Marcel Martins
    Roberto-Neto, Orlando
    Ornellas, Fernando R.
    CHEMICAL PHYSICS LETTERS, 2014, 591 : 103 - 108
  • [27] Excess molar volumes of the ternary mixture {x(1)CH(3)(CH2)(3)OH+x(2)CH(3)(CH2)(4)CH3+(1-X(1)-X(2))CH3(CH2)(3)NH2} at temperatures of 298.15 K and 313.15 K
    Dominguez, M
    Cea, P
    Lafuente, C
    Royo, FM
    Urieta, JS
    JOURNAL OF CHEMICAL THERMODYNAMICS, 1996, 28 (07): : 779 - 786
  • [28] EXCESS MOLAR VOLUMES OF (X(1)CH(3)CH(2)COO(CH2)(2)CH3+X(2)CH(3)(CH2)(5)OH+(1-X(1)-X(2))CL(CH2)(5)CH3) AT THE TEMPERATURE 298.15 K
    FRANJO, C
    LORENZANA, MT
    SEGADE, L
    JIMENEZ, E
    LEGIDO, JL
    ANDRADE, MIP
    JOURNAL OF CHEMICAL THERMODYNAMICS, 1995, 27 (11): : 1197 - 1204
  • [29] DENSITIES, REFRACTIVE-INDEXES, AND DERIVED EXCESS PROPERTIES OF (X(1)CH(3)COCH(3)+X(2)CH(3)OH+(1-X(1)-X(2))CH3CH(OH)CH3) AT THE TEMPERATURE 298.15 K
    IGLESIAS, M
    ORGE, B
    TOJO, J
    JOURNAL OF CHEMICAL THERMODYNAMICS, 1995, 27 (11): : 1161 - 1167
  • [30] Quantum dynamics of the O(3P)+CH4→CH3+OH reaction
    Clary, DC
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (06) : 1173 - 1179
12345