Ab initio quantum dynamical study of photoinduced ring opening in furan
The nonadiabatic photoinduced ring opening occurring in the two lowest excited singlet states of furan is investigated theoretically, using wave-packet propagation techniques. The underlying multidimensional potential energy surfaces (PESs) are obtained from ab initio computations, using the equatio...
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| Hauptverfasser: | , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
26 October 2011
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| In: |
The journal of chemical physics
Year: 2011, Jahrgang: 135, Heft: 16, Pages: 1-11 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.3653792 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/1.3653792 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/1.3653792 
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| Verfasserangaben: | E. V. Gromov, C. Lévêque, F. Gatti, I. Burghardt, and H. Köppel |
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| 520 | |a The nonadiabatic photoinduced ring opening occurring in the two lowest excited singlet states of furan is investigated theoretically, using wave-packet propagation techniques. The underlying multidimensional potential energy surfaces (PESs) are obtained from ab initio computations, using the equation-of-motion coupled cluster method restricted to single and double excitations (EOM-CCSD), reported in earlier recent work [E. V. Gromov, A. B. Trofimov, F. Gatti, and H. Köppel, J. Chem. Phys. 133, 164309 (2010) https://doi.org/10.1063/1.3493451.]. Up to five nuclear degrees of freedom are considered in the quantum dynamical treatment. Four of them represent in-plane motion for which the electronic states in question (correlating with the valence 1B2(V) and Rydberg 1A2(3s) states at the C2v ground-state molecular configuration) have different symmetries, A′ and A′′, respectively. The fifth mode, representing out-of-plane bending of the oxygen atom against the carbon-atom plane, leads to an interaction of these states, as is crucial for the photoreaction. The nonadiabatic coupling and conical intersection cause an electronic population transfer on the order of ∼10 fs. Its main features, and that of the wave-packet motion, are interpreted in terms of properties of the PES. The lifetime due to the ring-opening process has been estimated to be around 2 ps. The dependence of this estimate on the nuclear degrees of freedom retained in the computations is discussed. | ||
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