
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.
Rotation, chemical model, Chemical, chemistry, rotation, Vibration, Models, Ammonia, gas, deuterium, Models, Statistical, statistical model, article, Temperature, temperature, Statistical, quantum theory, Deuterium, 541, Models, Chemical, hydrogen, Quantum Theory, Gases, Keywords: ammonia, vibration, Hydrogen
Rotation, chemical model, Chemical, chemistry, rotation, Vibration, Models, Ammonia, gas, deuterium, Models, Statistical, statistical model, article, Temperature, temperature, Statistical, quantum theory, Deuterium, 541, Models, Chemical, hydrogen, Quantum Theory, Gases, Keywords: ammonia, vibration, Hydrogen
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