Automated potential energy surface development and comprehensive dynamics for the F + CH3NH2 reaction

This work is an extensive investigation of the F + CH3NH2 reaction dynamics using a newly-developed potential energy surface (PES). The full-dimensional spin–orbit (SO) corrected (MRCI+Q/aug-cc-pwCVDZ) PES is developed by the Robosurfer program package and the ManyHF method is used in order to fix t...

Teljes leírás

Elmentve itt :
Bibliográfiai részletek
Szerzők: Szűcs Tímea
Czakó Gábor
Dokumentumtípus: Cikk
Megjelent: 2024
Sorozat:JOURNAL OF CHEMICAL PHYSICS 160 No. 6
Tárgyszavak:
doi:10.1063/5.0191398

mtmt:34686462
Online Access:http://publicatio.bibl.u-szeged.hu/31857

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