Q-Chem Webinar 18

Electron and Energy Transfer in Molecules

Presented by Prof. Joseph Subotnik on 2014-10-23

Prof. Joseph Subotnik got his PhD in electronic structure theory from Berkeley in 2006 with Martin Head-Gordon, before moving to Tel-Aviv to study dynamics as a postdoc under Abe Nitzan from 2007-2009. From 2009-2010, Joe was a postdoctoral fellow at Northwestern University under Mark Ratner. Joe joined the Department of Chemistry at the University of Pennsylvania as an Assistant Professor in 2010, and he became an associate faculty member in 2014. His research is focused on the intersection between electronic structure and chemical dynamics, with a special interest in condensed phase photophysics and photochemistry.

Abstract

In this webinar, I will go over the theory of electron and energy transfer in molecules, and I will review the definition and significance of the derivative coupling vector--i.e. those matrix elements which mediates electronic transitions between electronic adiabats. I will show how one can generate derivative couplings vectors in Q-Chem between either CIS or TD-DFT excited states, and I will highlight how these derivative coupling vectors can be interpreted dynamically. As examples, we will look at a few models of photo-excitable organic chromophores. To complete the webinar, I will also discuss the relationship between derivative couplings and quasi-diabatic states, which can also be generated with Q-Chem. Between these two approaches, I will demonstrate the full range of tools and features available within Q-Chem for studying electron or energy transfer in molecules.