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Volume 195, 2016
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Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance

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Abstract

The title reaction is involved in the formation of ammonia in the interstellar medium. We have calculated thermal rates including atom tunnelling using different rate theories. Canonical variational theory with microcanonically optimised multidimensional tunnelling was used for bimolecular rates, modelling the gas-phase reaction and also a surface-catalysed reaction of the Eley–Rideal type. Instanton theory provided unimolecular rates, which model the Langmuir–Hinshelwood type surface reaction. The potential energy was calculated on the CCSD(T)-F12 level of theory on the fly. We report thermal rates and H/D kinetic isotope effects. The latter have implications for observed H/D fractionation in molecular clouds. Tunnelling causes rate constants to be sufficient for the reaction to play a role in interstellar chemistry even at cryogenic temperature. We also discuss intricacies and limitations of the different tunnelling approximations to treat this reaction, including its pre-reactive minimum.

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Submitted
27 Apr 2016
Accepted
31 May 2016
First published
31 May 2016

This article is Open Access

Faraday Discuss., 2016,195, 69-80
Article type
Paper
Author version available

Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance

S. Álvarez-Barcia, M. Russ, J. Meisner and J. Kästner, Faraday Discuss., 2016, 195, 69 DOI: 10.1039/C6FD00096G

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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