Product Branching Ratios of the Reaction of CO with H+ 3 and H2D+

Details Product Branching Ratios of the Reaction of CO with H+ 3 and H2D+ Product Branching Ratios of the Reaction of CO with H+ 3 and H2D+

Nov 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009apj...706l..52y&link_type=abstract

The Astrophysical Journal Letters, Volume 706, Issue 1, pp. L52-L55 (2009).

Astronomy and Astrophysics

Astronomy

2

Astrochemistry, Ism: Molecules, Methods: Numerical, Stars: Abundances

Scientific paper

The reaction of CO with H+ 3 and H2D+ has been studied to investigate thermal rate coefficients and product branching ratios in the temperature range [20, 350] K, by using a direct ab initio molecular dynamics method. In trajectory simulations, the energies and forces are calculated using a scaling all correlation second-order Mphiller-Plesset perturbation theory (SAC-MP2) method with the correlation consistent polarized valence triplet-zeta basis (cc-pVTZ). Results show that total thermal rate coefficients for both the CO + H+ 3and the CO + H2D+ reactions have a weakly positive temperature dependence. At room temperature, the rate coefficients are predicted to be (1.42 ± 0.03) × 10-9 cm3 molecule-1 s-1 with a product branching ratio of [HOC+]/[HCO+] = 0.36 ± 0.01 for the CO + H+ 3 reaction, and (1.26 ± 0.03) × 10-9 cm3 molecule-1 s-1 with the product branching ratios: 0.37 ± 0.01 (([HOC+] + [DOC+])/([HCO+] + [DOC+])), 0.54 ± 0.02 ([DCO+]/[HCO+]), and 0.49 ± 0.02 ([DOC+]/[HOC+]) for CO + H2D+. The product branching ratios have a noticeable temperature dependence as well as a pronounced isotopic effect for the H/DOC+ product channel.

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