| 报告题目 | Computational Photochemistry of Chemical and Biological Systems: Excited-State Proton Transfer Dynamics Simulations and Generalized Trajectory Surface-Hopping Method |
| 报告人 | 崔刚龙 教授 |
| 报告人单位 | 北京师范大学化学学院 |
| 报告时间 | 2015-04-09 |
| 报告地点 | 合肥微尺度物质科学国家实验室（9004） |
| 主办单位 | 合肥微尺度物质科学国家实验室 |
| 报告介绍 | 报告摘要： Trajectory-based fewest-switches surface-hopping (FSSH) dynamics simulations are becoming a popular and reliable theoretical tool to simulate nonadiabatic photophysical and photochemical processes [1]. On the application side, we present some of our recent works in the field of excited-state proton transfer reactions [2-3], Wolff rearrangement [4], and Au-Au excited-state bonding [5]. On the methodological side, we present a generalized trajectory surface-hopping (GTSH) method for simulating both internal conversion and intersystem crossing processes on an equal footing. [6] The method is formulated within the quantum mechanics/molecular mechanics (QM/MM) framework, but can of course also be applied at the QM level. Its QM and QM/MM applications on the photo-tautomerization of acrolein in vacuo and acetonitrile solution will be presented. [1] Tully, C.; Preston, R. J. Chem. Phys.1971, 55, 562 [2] Cui, G.; Lan, Z.; Thiel, W. J. Am. Chem. Soc.2012, 134, 1662 [3] Xia, S.; Xie B.; Fang, Q.; Cui, G.; Thiel, W. Phys. Chem. Chem. Phys. 2015, 17, 9687 [4] Cui, G.; Thiel, W. Angew. Chem. Int. Ed.2013, 52, 433 [5] Cui, G.; Cao, X.; Fang, W.; Dolg, M.; Thiel, W. Angew. Chem. Int. Ed.2013, 52, 10281 [6] Cui, G.; Thiel, W.J. Chem. Phys.2014, 141, 124101 |
