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Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables
[Image: see text] Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition of its initial conditions (ICs), ideally representing the initial molecular quantum state of the syst...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10493954/ https://www.ncbi.nlm.nih.gov/pubmed/37556330 http://dx.doi.org/10.1021/acs.jpca.3c02333 |