Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans <-> cis photoisomerization in azobenzene
文献类型：期刊论文
| 作者 | Yu, Le1,2; Xu, Chao1,2,3; Lei, Yibo4; Zhu, Chaoyuan1,2; Wen, Zhenyi4 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2014 |
| 卷号 | 16页码:25883-25895 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c4cp03498h |
| 文献子类 | Article |
| 英文摘要 | We develop a novel method to simulate analytical nonadiabatic switching probability based on effective coupling and effective collision energy by using only electronic adiabatic potential energy surfaces and its gradients in the case of avoided crossing types of nonadiabatic transitions. In addition, the present method can keep the same time step for computing both on-the-fly trajectory and nonadiabatic transitions accurately. The present method is most useful for localized nonadiabatic transitions induced by conical intersection. We employ the on-the-fly surface hopping algorithm with an ab initio quantum chemistry calculation to demonstrate a dynamic simulation for photoisomerization in azobenzene. Simulated quantum yield and lifetime converge to 0.39 and 53 femtosecond, respectively (0.33 and 0.81 picosecond) for cis-to-trans (trans-to-cis) photoisomerization with up to 800 (600) sampling trajectories. The present results agree well with those of the experiment, as well as results simulated with use of nonadiabatic coupling within Tully's fewest switching method. The present trajectory-based nonadiabatic molecular dynamics free from nonadiabatic coupling greatly enhances the simulation power of molecular dynamics for large complex chemical systems. |
| WOS关键词 | ANALYTICAL APPROXIMATIONS ; SCATTERING MATRIX ; STOKES CONSTANT ; SYSTEM ; PHOTODYNAMICS ; SIMULATION ; MECHANISM ; STILBENE ; STATES ; S-1 |
| 语种 | 英语 |
| WOS记录号 | WOS:000345208200026 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.186/handle/113462/49965]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhu, Chaoyuan |
| 作者单位 | 1.Natl Chiao Tung Univ, Inst Mol Sci, Dept Appl Chem, Hsinchu 300, Taiwan 2.Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 300, Taiwan 3.Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China 4.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Le,Xu, Chao,Lei, Yibo,et al. Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans <-> cis photoisomerization in azobenzene[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16:25883-25895. |
| APA | Yu, Le,Xu, Chao,Lei, Yibo,Zhu, Chaoyuan,&Wen, Zhenyi.(2014).Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans <-> cis photoisomerization in azobenzene.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,16,25883-25895. |
| MLA | Yu, Le,et al."Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans <-> cis photoisomerization in azobenzene".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16(2014):25883-25895. |
入库方式： OAI收割
来源：近代物理研究所
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