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

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

doi:10.1063/1.3156805

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

Shapour Ramazani^*, Terry J. Frankcombe, Stefan Andersson, Michael A. Collins

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

19 Citations (Scopus)

Abstract

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.

Original language	English
Article number	244302
Journal	Journal of Chemical Physics
Volume	130
Issue number	24
DOIs	https://doi.org/10.1063/1.3156805
Publication status	Published - 2009

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abstract = "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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AB - 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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VL - 130

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 24

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ER -

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

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