势能面上的锥形交叉和非绝热化学动力学



活动地点:线上

活动时间:2021-07-09 20:00:00

报告题目 (Title):Conical Intersections of Potential Energy Surfaces and Nonadiabatic Chemical Dynamics(势能面上的锥形交叉和非绝热化学动力学)

报告人 (Speaker):Horst K?ppel教授(德国海德堡大学)

报告时间 (Time):2021年7月9日(周五) 20:00

报告地点 (Place):线上heiCONF:

https://heiconf.uni-heidelberg.de/hn23-yrz3-u97e-ywvv

邀请人(Inviter):李永乐 副教授

摘要 (Abstract):

The nuclear dynamics on intersecting potential energy (PE) surfaces is known to be inherently nonadiabatic in nature, rendering invalid the familiar adiabatic or Born-Oppenheimer separation of electronic and nuclear motions1. The pertinent phenomena are often collectively referred to as vibronic coupling effects. In this talk an overview is given over the basic concepts to deal with the underlying issues, and the particular approach developed in the Heidelberg group1 is outlined. The general considerations are illustrated by means of the benzene radical cation where five multiply intersecting PE surfaces with up to 11 nuclear degrees of freedom have been treated in a fully quantal manner2 by means of the MCTDH wavepacket propagation method3.

References

1 W. Domcke, D.R. Yarkony, and H. K?ppel (Eds.), Conical Intersections: Theory, Computation and Experiment (World Scientific, Singapore, 2011).

2 S. Scheit, S. Goswami, H.-D. Meyer and H. K?ppel, Comp. Theor. Chem. 1150, 71 (2019)

3 M. H. Beck, A. J?ckle, G.A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000).

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