Product Branching Ratios of the Reaction of CO with H_3^+ and its Isotopomers

Details Product Branching Ratios of the Reaction of CO with H_3^+ and its Isotopomers Product Branching Ratios of the Reaction of CO with H_3^+ and its Isotopomers

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confewi12y&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Astronomy and Astrophysics

Astronomy

Astronomical Species And Processes

Scientific paper

The reaction of CO with H_3^+, H_2D^+ and HD_2^+ has been studied using a direct ab initio molecular dynamics method, where the energies and forces used in trajectory propagations are determined by a SAC (scaling all correlation)-MP2/cc-pVTZ theory. For the H_3^+ + CO reaction, there are two product channels: (H_2 + HCO^+) and (H_2 + HOC^+). At room temperature, the thermal rate coefficient is predicted to be 1.37× 10^{-9} cm^{3}.molecule^{-1}.s^{-1} with a product branching ratio [HOC^+]/[HCO^+]=0.28. In addition, dynamics results for the CO + H_2D^+/HD_2^+ reactions will also be reported.

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