»ã±¨±êÌâ (Title)£ºConical Intersections of Potential Energy Surfaces and Nonadiabatic Chemical Dynamics£¨ÊÆÄÜÃæÉϵÄ׶Ðν»²æºÍ·Ç¾øÈÈ»¯Ñ§¶¯Á¦Ñ§£©

»ã±¨ÈË (Speaker)£ºHorst K?ppel½ÌÊÚ£¨µÂ¹úº£µÂ±¤´óѧ£©

»ã±¨¹¦·ò (Time)£º2021Äê7ÔÂ9ÈÕ(ÖÜÎå) 20:00

»ã±¨µØÖ· (Place)£ºÏßÉÏheiCONF:

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

Ô¼ÇëÈË(Inviter)£ºÀîÓÀÀÖ ¸±½ÌÊÚ

ÌáÒª (Abstract)£º

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).