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How the Donor/Acceptor Spin States Affect the Electronic Couplings in Molecular Charge-Transfer Processes?
[Image: see text] The electronic coupling matrix element H(AB) is an essential ingredient of most electron-transfer theories. H(AB) depends on the overlap between donor and acceptor wave functions and is affected by the involved states’ spin. We classify the spin-state effects into three categories:...
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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/PMC8154369/ https://www.ncbi.nlm.nih.gov/pubmed/33830757 http://dx.doi.org/10.1021/acs.jctc.1c00126 |