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PRODUCT BRANCHING RATIOS OF THE REACTION OF CO WITH H$_3^+$ AND ITS ISOTOPOMERS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/38107

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Title: PRODUCT BRANCHING RATIOS OF THE REACTION OF CO WITH H$_3^+$ AND ITS ISOTOPOMERS
Creators: Yu, Hua-Gen
Issue Date: 2009
Abstract: The reaction of CO with H$_3^+$, H$_2$D$^+$ and HD$_2^+$ has been studied using a direct {\em 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$\times 10^{-9}$ cm$^{3}$.molecule$^{-1}$.s$^{-1}$ with a product branching ratio [HOC$^+$]/[HCO$^+$]=0.28. In addition, dynamics results for the CO + H$_2$D$^+$/HD$_2^+$ reactions will also be reported.
URI: http://hdl.handle.net/1811/38107
Other Identifiers: 2009-WI-12
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