Ontology highlight
ABSTRACT:
SUBMITTER: Alvarez-Barcia S
PROVIDER: S-EPMC5317219 | biostudies-literature | 2016 Dec
REPOSITORIES: biostudies-literature
Álvarez-Barcia Sonia S Russ Marie-Sophie MS Meisner Jan J Kästner Johannes J
Faraday discussions 20161201
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. ...[more]