Benchmark ab initio potential energy surface mapping of the F + CH 3 NH 2 reaction

Ab initio computations reveal several stationary points and their relative energies at the relativistic full-configuration-interaction complete-basis-set limit along the abstraction and substitution pathways of the F + CH 3 NH 2 reaction.

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Bibliographic Details
Main Authors: Szűcs Tímea
Czakó Gábor
Format: Article
Published: 2022
Series:PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24 No. 34
Subjects:
doi:10.1039/D2CP03006C

mtmt:33061561
Online Access:http://publicatio.bibl.u-szeged.hu/25724
Description
Summary:Ab initio computations reveal several stationary points and their relative energies at the relativistic full-configuration-interaction complete-basis-set limit along the abstraction and substitution pathways of the F + CH 3 NH 2 reaction.
Physical Description:20249-20257
ISSN:1463-9076