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 :
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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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| 024 | 7 | |a 34686462 |2 mtmt | |
| 040 | |a SZTE Publicatio Repozitórium |b hun | ||
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| 100 | 1 | |a Szűcs Tímea | |
| 245 | 1 | 0 | |a Automated potential energy surface development and comprehensive dynamics for the F + CH3NH2 reaction |h [elektronikus dokumentum] / |c Szűcs Tímea |
| 260 | |c 2024 | ||
| 300 | |a 13 | ||
| 490 | 0 | |a JOURNAL OF CHEMICAL PHYSICS |v 160 No. 6 | |
| 520 | 3 | |a 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 the Hartree–Fock (HF) convergence issues in the entrance channel. On the surface, retrieved by the fitting of the iteratively extended set of the ManyHF-CCSD(T)-F12a/triple-zeta-quality and SO-corrected energy points, quasi-classical trajectory (QCT) simulations are run. By analyzing the opacity functions and integral cross sections (ICSs) of six reaction channels, the dynamics of the two most reactive hydrogen-abstraction reactions resulting in HF + CH2NH2/CH3NH products are selected for a thorough examination. Despite the statistically and thermodynamically expected results, the kinetically preferred amino hydrogen-abstraction is the dominant mechanism at low collision energies. The initial attack angle and scattering angle distributions are investigated as well. The post-reaction energy distributions show that the collision energy mostly converts into the translational energy of the products, while the reaction energy excites the vibration of the products. The computed vibrationally resolved rotational distributions and vibrational state distributions of the HF product are compared to experimental data, and the theory and experiment are found to be in good agreement. | |
| 650 | 4 | |a Kémiai tudományok | |
| 700 | 0 | 1 | |a Czakó Gábor |e aut |
| 856 | 4 | 0 | |u http://publicatio.bibl.u-szeged.hu/31857/2/34686462_megjelent.pdf |z Dokumentum-elérés |