Navigation überspringen
Universitätsbibliothek Heidelberg
Status: Bibliographieeintrag

Verfügbarkeit
Standort: ---
Exemplare: ---
heiBIB
 Online-Ressource
Verfasst von:Komainda, Adrian [VerfasserIn]   i
 Lyskov, I. [VerfasserIn]   i
 Marian, C. M. [VerfasserIn]   i
 Köppel, Horst [VerfasserIn]   i
Titel:Ab initio benchmark study of nonadiabatic S1-S2 photodynamics of cis- and trans-hexatriene
Verf.angabe:A. Komainda, I. Lyskov, C. M. Marian and H. Köppel
E-Jahr:2016
Jahr:August 3, 2016
Umfang:16 S.
Teil:volume:120
 year:2016
 number:33
 pages:6541-6556
 extent:16
Fussnoten:Gesehen am 14.05.2020
Titel Quelle:Enthalten in: The journal of physical chemistry <Washington, DC> / A
Ort Quelle:Washington, DC : Soc., 1997
Jahr Quelle:2016
Band/Heft Quelle:120(2016), 33, Seite 6541-6556
ISSN Quelle:1520-5215
Abstract:The dynamics of the nonadiabatically coupled lowest singlet excited states of cis- and trans-hexatriene are studied theoretically, in a comprehensive electronic structure and quantum dynamical investigation. At the ground state equilibrium geometry the relevant S2 and S1 states carry the A1 (Ag) and B2 (Bu) symmetry labels, for the cis (trans) isomer. Various high-level electronic structure methods are used, including the recently reparametrized DFT/MRCI method, and the results are critically compared. Key parameters of interest are the vertical energy gap and the strength of vibronic coupling between the interacting electronic states. To estimate their influence, suitable comparison calculations are performed. The results are used as the basis for quantum dynamical calculations on the UV absorption spectrum and electronic population transfer involving the S1 and S2 states. Up to nine nonseparable degrees of freedom are included in the calculations. The experimental UV absorption spectrum in the 5-5.2 eV energy range can be very well reproduced. The time-dependent wavepacket propagations reveal a population transfer on the order of 30-50 fs, which becomes increasingly complete with more degrees of freedom included in the calculation. The results are briefly compared with analogous data for the s-trans-butadiene system treated by some of us recently.
DOI:doi:10.1021/acs.jpca.6b04971
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: https://doi.org/10.1021/acs.jpca.6b04971
 DOI: https://doi.org/10.1021/acs.jpca.6b04971
Datenträger:Online-Ressource
Sprache:eng
K10plus-PPN:169824536X
Verknüpfungen:→ Zeitung

Permanenter Link auf diesen Titel (bookmarkfähig):  https://katalog.ub.uni-heidelberg.de/titel/68576786   QR-Code
zum Seitenanfang