First-Principles Reaction Dynamics beyond Six-Atom Systems
Moving beyond the six-atomic benchmark systems, we discuss the new age and future of first-principles reaction dynamics, which investigates complex, multichannel chemical reactions. We describe the methodology starting from the benchmark ab initio characterization of the stationary points, followed...
Elmentve itt :
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2021
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| Sorozat: | JOURNAL OF PHYSICAL CHEMISTRY A
125 No. 12 |
| Tárgyszavak: | |
| doi: | 10.1021/acs.jpca.0c11531 |
| mtmt: | 31997584 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/22658 |
| Tartalmi kivonat: | Moving beyond the six-atomic benchmark systems, we discuss the new age and future of first-principles reaction dynamics, which investigates complex, multichannel chemical reactions. We describe the methodology starting from the benchmark ab initio characterization of the stationary points, followed by full-dimensional potential energy surface (PES) developments and reaction dynamics computations. We highlight our composite ab initio approach providing benchmark stationarypoint properties with subchemical accuracy, the ROBOSURFER program system enabling automatic PES development, and applications for the Cl + C2H6, F + C2H6, and OH- + CH3I post-six-atom reactions focusing on ab initio issues and their solutions as well as showing the excellent agreement between theory and experiment. |
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| Terjedelem/Fizikai jellemzők: | 2385-2393 |
| ISSN: | 1089-5639 |