| Online-Ressource |
Verfasst von: | Gromov, Evgeniy [VerfasserIn]  |
| Lévêque, C. [VerfasserIn]  |
| Gatti, F. [VerfasserIn]  |
| Burghardt, I. [VerfasserIn]  |
| Köppel, Horst [VerfasserIn]  |
Titel: | Ab initio quantum dynamical study of photoinduced ring opening in furan |
Verf.angabe: | E. V. Gromov, C. Lévêque, F. Gatti, I. Burghardt, and H. Köppel |
E-Jahr: | 2011 |
Jahr: | 26 October 2011 |
Umfang: | 11 S. |
Fussnoten: | Gesehen am 11.07.2022 |
Titel Quelle: | Enthalten in: The journal of chemical physics |
Ort Quelle: | Melville, NY : American Institute of Physics, 1933 |
Jahr Quelle: | 2011 |
Band/Heft Quelle: | 135(2011), 16, Artikel-ID 164305, Seite 1-11 |
ISSN Quelle: | 1089-7690 |
Abstract: | 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. |
DOI: | doi:10.1063/1.3653792 |
URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext ; Verlag: https://doi.org/10.1063/1.3653792 |
| Volltext: https://aip.scitation.org/doi/10.1063/1.3653792 |
| DOI: https://doi.org/10.1063/1.3653792 |
Datenträger: | Online-Ressource |
Sprache: | eng |
K10plus-PPN: | 1809790530 |
Verknüpfungen: | → Zeitschrift |
Ab initio quantum dynamical study of photoinduced ring opening in furan / Gromov, Evgeniy [VerfasserIn]; 26 October 2011 (Online-Ressource)