Exploring the stereodynamics and microscopic mechanism of the O(3P) + CH4, CD4 --> OH + CH3, OD + CD3 combustion reactions

  1. Martínez, R. 1
  2. Enríquez, P.A. 1
  3. Puyuelo, M.P. 1
  4. González, M. 2
  1. 1 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  2. 2 Universitat de Barcelona
    info

    Universitat de Barcelona

    Barcelona, España

    ROR https://ror.org/021018s57

Aldizkaria:
Chemical Physics

ISSN: 0301-0104

Argitalpen urtea: 2015

Alea: 461

Orrialdeak: 98-105

Mota: Artikulua

DOI: 10.1016/J.EJA.2015.09.013 SCOPUS: 2-s2.0-84942785625 WoS: WOS:000365033600013 GOOGLE SCHOLAR

Beste argitalpen batzuk: Chemical Physics

Laburpena

The dynamics of the O(3P) + CH<inf>4</inf>(X1A<inf>1</inf>) → OH(X2π) + CH<inf>3</inf>(X2A″<inf>2</inf>) reaction and its isotopic variant with CD<inf>4</inf> was studied at several collision energies (E<inf>col</inf>) of experimental interest, using the quasiclassical trajectory (QCT) method on the ground potential energy surface (GHMS PES). This ab initio analytical PES, previously developed using the O-X-(CX<inf>3</inf>) pseudo-triatomic approximation, allowed us to perform an exhaustive dynamics study of these low reactive systems. Around 300 million of trajectories were calculated to simulate the conditions of the low and intermediate E<inf>col</inf> experiments. The results describe in detail scalar and vector properties and the reactive microscopic mechanism, obtaining a generally good agreement with the experiments. © 2015 Elsevier B.V. All rights reserved.