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First-Principles Reaction Dynamics beyond Six-Atom Systems
[Image: see text] 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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2021
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028310/ https://www.ncbi.nlm.nih.gov/pubmed/33631071 http://dx.doi.org/10.1021/acs.jpca.0c11531 |
Sumario: | [Image: see text] 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 stationary-point properties with subchemical accuracy, the Robosurfer program system enabling automatic PES development, and applications for the Cl + C(2)H(6), F + C(2)H(6), and OH(–) + CH(3)I 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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