Benchmark ab initio stationary-point characterization of the complex potential energy surface of the multi-channel Cl + CH3NH2 reaction
Author:
Affiliation:
1. MTA-SZTE Lendület Computational Reaction Dynamics Research Group
2. Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science
3. Institute of Chemistry
4. University of Szeged
5. Szeged H-6720
Abstract
High-level composite ab initio computations reveal several abstraction and substitution pathways for the multi-channel Cl + CH3NH2 reaction.
Funder
Nemzeti Kutatási Fejlesztési és Innovációs Hivatal
Emberi Eroforrások Minisztériuma
Magyar Tudományos Akadémia
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP06392D
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4. Comparison of near-threshold reactivity of ground-state and spin-orbit excited chlorine atoms with methane
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