The dynamics of the H2+CO+ reaction on an interpolated potential energy surface | Zendy

Shapour Ramazani | Zendy; Terry J. Frankcombe | Zendy; Stefan Andersson | Zendy; Michael A. Collins | Zendy

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The dynamics of the H2+CO+ reaction on an interpolated potential energy surface

Author(s) -

Shapour Ramazani,

Terry J. Frankcombe,

Stefan Andersson,

Michael A. Collins

Publication year - 2009

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.3156805

Subject(s) - dynamics (music) , reaction dynamics , energy (signal processing) , potential energy surface , surface (topology) , environmental science , materials science , chemistry , physics , mathematics , statistics , geometry , acoustics , organic chemistry , molecule , ab initio

A potential energy surface that describes the title reaction has been constructed by interpolation of ab initio data. Classical trajectory studies on this surface show that the total reaction rate is close to that predicted by a Langevin model, although the mechanism is more complicated than simple ion-molecule capture. Only the HCO(+) + H product is observed classically. An estimate of the magnitude of rotational inelastic scattering is also reported.

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