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Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory Method
The non-adiabatic dynamics of furan excited in the ππ* state (S(2) in the Franck–Condon geometry) was studied using non-adiabatic molecular dynamics simulations in connection with an ensemble density functional method. The time-resolved photoelectron spectra were theoretically simulated in a wide ra...
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| Vydáno v: | Int J Mol Sci |
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| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
MDPI
2021
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8074317/ https://ncbi.nlm.nih.gov/pubmed/33924097 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms22084276 |
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