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.

Elmentve itt :
Bibliográfiai részletek
Szerzők: Szűcs Tímea
Czakó Gábor
Dokumentumtípus: Cikk
Megjelent: 2022
Sorozat:PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24 No. 34
Tárgyszavak:
doi:10.1039/D2CP03006C

mtmt:33061561
Online Access:http://publicatio.bibl.u-szeged.hu/25724
Leíró adatok
Tartalmi kivonat: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.
Terjedelem/Fizikai jellemzők:20249-20257
ISSN:1463-9076