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Saddle point localization of molecular wavefunctions
The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two min...
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| Pubblicato in: | Sci Rep |
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| Autori principali: | , , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
Nature Publishing Group
2016
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5024097/ https://ncbi.nlm.nih.gov/pubmed/27629262 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep33068 |
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