Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene
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...
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| Format: | Article |
| Language: | English |
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Wiley
2014-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2014/132149 |
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| author | Yibo Lei Shaomei Wu Chaoyuan Zhu Zhenyi Wen Sheng-Hsien Lin |
| author_facet | Yibo Lei Shaomei Wu Chaoyuan Zhu Zhenyi Wen Sheng-Hsien Lin |
| author_sort | Yibo Lei |
| collection | DOAJ |
| description | 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 S0 and excited S1 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%. |
| format | Article |
| id | doaj-art-bf945f45bec14b03bb13aa6047ee1e0e |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-bf945f45bec14b03bb13aa6047ee1e0e2025-02-03T01:31:45ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2014-01-01201410.1155/2014/132149132149Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of StilbeneYibo Lei0Shaomei Wu1Chaoyuan Zhu2Zhenyi Wen3Sheng-Hsien Lin4Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Materials Science, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an 710069, ChinaKey Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Materials Science, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an 710069, ChinaDepartment of Applied Chemistry, Institute of Molecular Science and Center for Interdisciplinary Molecular Science, National Chiao-Tung University, Hsinchu 300, TaiwanKey Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Materials Science, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an 710069, ChinaDepartment of Applied Chemistry, Institute of Molecular Science and Center for Interdisciplinary Molecular Science, National Chiao-Tung University, Hsinchu 300, TaiwanCombining 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 S0 and excited S1 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%.http://dx.doi.org/10.1155/2014/132149 |
| spellingShingle | Yibo Lei Shaomei Wu Chaoyuan Zhu Zhenyi Wen Sheng-Hsien Lin Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene International Journal of Photoenergy |
| title | Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene |
| title_full | Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene |
| title_fullStr | Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene |
| title_full_unstemmed | Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene |
| title_short | Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene |
| title_sort | constraint trajectory surface hopping molecular dynamics simulation of the photoisomerization of stilbene |
| url | http://dx.doi.org/10.1155/2014/132149 |
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