American Chemical Society
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Theoretical Investigation of a Vital Step in the Gas-Phase Formation of Interstellar Ammonia NH2+ + H2 → NH3+ + H

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journal contribution
posted on 2020-10-02, 15:07 authored by Salvi Mohandas, Raghunath O. Ramabhadran, S. Sunil Kumar
A crucial step in the gas-phase formation of ammonia in the interstellar medium (ISM) is the reaction of NH2+ with molecular hydrogen. Understanding the electronic structure of the participating species in this reaction and the evaluation of the rate coefficients at interstellar temperatures are, therefore, critical to gain new insights into the mechanisms of formation of interstellar ammonia. We present here the first theoretical results of the rate coefficients of this reaction as a function of temperatures relevant to the ISM, computed using transition-state theory. The results are in reasonable agreement with recent experimental data. This exothermic reaction features a tiny barrier which is primarily a consequence of zero-point energy corrections. The results demonstrate that quantum mechanical tunneling and core-electron correlations play significant roles in determining the rate of the reaction. The noteworthy failure of popular density functionals to describe this reaction is also highlighted.