Publication: Pathways and Reduced-Dimension 5D Potential Energy Surface for the Reactions H3+ + CO-> H2 + HCO+ and H3+ + CO -> H2 + HOC+

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Title	Pathways and Reduced-Dimension 5D Potential Energy Surface for the Reactions H3+ + CO-> H2 + HCO+ and H3+ + CO -> H2 + HOC+
Authors/Editors*	H. Li, T. Hirano, T. Amano and R.J. Le Roy
Where published*	Journal of CHemical Physics
How published*	Journal
Year*	2008
Volume	129
Number
Pages	244306 (8 pages)
Publisher	American Institute of Physics
Keywords
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Abstract	To obtain theoretical insight regarding the stability and formation dynamics of interstellar ions HCO+ and HOC+, stationary points and the associated vibrational frequencies on the full nine-dimensional potential energy surface for the electronic ground state have been calculated using coupled cluster theory with both single and double substitutions (CCSD). The energetics were refined with a higher level coupled-cluster method CCSD(T), with core-valence electron correlation treated at the complete basis set (CBS) limit. To elucidate the formation mechanism and internal relaxation processes, the reaction paths for the reactions H3+ + CO -> H2 + HCO+ and H3+ + CO -> H2 + HOC+ were calculated at the second-order Moller-Plesset (MP2) level, and corresponding single-point energies were obtained at the higher CCSD(T)/aug-cc-pVTZ level. Based on the analysis of the main reaction processes, a reduced-dimension five-dimensional potential energy surface for this system was constructed from 128440 ab initio points calculated at the CCSD(T)/aug-cc-pVTZ level.