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On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory
A theoretical model is presented for deriving effective diabatic states based on ab initio self-consistent field valence bond (VBSCF) theory by reducing the multi-configurational VB Hamiltonian into an effective two-state model. We describe two computational approaches for the optimization of the ef...
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| Autori principali: | , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2008
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2736346/ https://ncbi.nlm.nih.gov/pubmed/18828577 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp803050e |
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