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New ab initio potential energy surface of NaFH (1A′) system and quantum dynamics studies for the Na + HF (v, j) → NaF + H reaction
A global potential energy surface (PES) for the electronic ground state of the Na + HF reactive system is constructed by three-dimensional cubic spline interpolation of 37 000 ab initio points obtained using the multireference configuration interaction method including the Davidson's correction...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10201549/ https://www.ncbi.nlm.nih.gov/pubmed/37223419 http://dx.doi.org/10.1039/d3ra01885g |