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Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene
Joint Authors
Lei, Yibo
Wu, Shaomei
Wen, Zhenyi
Lin, Sheng-Hsien
Zhu, Chaoyuan
Source
International Journal of Photoenergy
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-18, 18 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-07-07
Country of Publication
Egypt
No. of Pages
18
Main Subjects
Abstract EN
Combining trajectory surface hopping (TSH) method with constraint molecular dynamics, we have extended TSH method from full to flexible dimensional potential energy surfaces.
Classical trajectories are carried out in Cartesian coordinates with constraints in internal coordinates, while nonadiabatic switching probabilities are calculated separately in free internal coordinates by Landau-Zener and Zhu-Nakamura formulas along the seam.
Two-dimensional potential energy surfaces of ground S 0 and excited S 1 states are constructed analytically in terms of torsion angle and one dihedral angle around the central ethylenic C=C bond, and the other internal coordinates are all fixed at configuration of the conical intersection.
At this conical intersection, the branching ratio from the present simulation is 48 : 52 (33 : 67) initially starting from trans(cis)-Stilbene in comparison with experimental value 50 : 50.
Quantum yield for trans-to-cis isomerization is estimated as 49% in very good agreement with experimental value of 55%, while quantum yield for cis-to-trans isomerization is estimated as 47% in comparison with experimental value of 35%.
American Psychological Association (APA)
Lei, Yibo& Wu, Shaomei& Zhu, Chaoyuan& Wen, Zhenyi& Lin, Sheng-Hsien. 2014. Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene. International Journal of Photoenergy،Vol. 2014, no. 2014, pp.1-18.
https://search.emarefa.net/detail/BIM-1036779
Modern Language Association (MLA)
Lei, Yibo…[et al.]. Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene. International Journal of Photoenergy No. 2014 (2014), pp.1-18.
https://search.emarefa.net/detail/BIM-1036779
American Medical Association (AMA)
Lei, Yibo& Wu, Shaomei& Zhu, Chaoyuan& Wen, Zhenyi& Lin, Sheng-Hsien. Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene. International Journal of Photoenergy. 2014. Vol. 2014, no. 2014, pp.1-18.
https://search.emarefa.net/detail/BIM-1036779
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1036779