Statistical modelling of NH+/ND+ + H2/HD/D2 branching ratios |
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Authors: | Frankcombe Terry J Nyman Gunnar |
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Institution: | Physical Chemistry, Department of Chemistry, G?teborg University, G?teborg, Sweden. tjf@rsc.anu.edu.au |
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Abstract: | In this work we study hydrogen isotope fractionation along the proposed gas-phase ammonia formation pathway at temperatures relevant to interstellar modelling. Specifically we study the isotopically substituted variants of the NH(+) + H(2) reaction, for which the primary product is NH(2)(+) + H. Adiabatic capture theory calculations have been performed for the association reaction. A new potential-energy surface has been determined for the NH(2)(+) product. An extensive set of rovibrational energy levels has been calculated for the NH(2)(+) isotopologues described by this potential-energy surface. These rovibrational energy levels have been used to determine energy- and angular-momentum-resolved numbers of accessible product states from the NH(3)(+) isotopologue intermediates, which in turn have been averaged to give statistical branching fractions for all isotopically-substituted NH(+) + H(2) reactions. It is determined that in all cases where both hydrogen and deuterium are present, the NHD(+) product is preferred. |
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