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...
Elmentve itt :
Szerzők: |
Szűcs Tímea Czakó Gábor |
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Dokumentumtípus: | Cikk |
Megjelent: |
2024
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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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