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Non-adiabatic couplings and dynamics in proton transfer reactions of [Formula: see text] systems: application to [Formula: see text] collisions
Analytical derivatives and non-adiabatic coupling matrix elements are derived for [Formula: see text] systems (n=3, 4 and 5). The method uses a generalized Hellmann-Feynman theorem applied to a multi-state description based on diatomics-in-molecules (for [Formula: see text]) or triatomics-in-molecul...
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| Publicat a: | J Chem Phys |
|---|---|
| Autors principals: | , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2015
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4902137/ https://ncbi.nlm.nih.gov/pubmed/26696058 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4937138 |
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