Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Entire DC Network
Nonadiabatic Dynamics: A Semiclassical Approach, Ruixi Wang
Nonadiabatic Dynamics: A Semiclassical Approach, Ruixi Wang
Wayne State University Dissertations
Nonadiabatic dynamics has been an essential part of quantum chemistry since the 1930’s. Nonadiabatic effects play a crucial role in photo-physical and photo-chemical reactions for both small and large molecules in both gas and condensed phases. Modeling dynamics of photoinduced reactions has been a new frontier of chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge energy transfer, require a nonadiabatic description which incorporates transitions between electronic states.
In Chapter 2, the property of scattering region in the semiclassical limit is investigated. We suggest that a nuclear wavepacket close enough to the conical intersection will propagate ballistically …