[theochem-announce] Troy Van Voorhis theoretical chemistry seminar TODAY 9/10 4-6 PM in

[Michael Mavros]

Just a reminder that the theoretical chemistry seminar by Troy Van Voorhis
will be TODAY from 4-6 PM in 56-114.  As a reminder, refreshments will be
available on a first-come first-serve basis approx. 15 minutes prior to the
start of the seminar, and there will be a short break after the first half
of the talk.

*Electronic Dynamics in Complex Environments: From Electron Transfer to
Singlet Fission*

Some of the most basic chemical reactions are those that involve primarily
the motion of electrons with little rearrangement of the nuclei. Prominent
examples include electron transport and excitonic energy transfer as well
as more exotic phenomena such as singlet fission. These reactions are the
centerpiece of artificial photosynthetic complexes, organic PVs and
essentially all of redox chemistry. In treating the dynamics of these
reactions, it becomes clear that knowledge of the molecular conformation
alone is not sufficient to define a reaction coordinate (since the nuclei
may not more appreciably during the course of the reaction). In this talk,
we will discuss how the “reactant” and “product” states for these types
reactions can be clearly defined using the electron density as the
fundamental variable. We will illustrate the utility of this approach using
two examples: electron transfer in solution the simulation of singlet
fission in organic photovoltaics.


-- 
Michael Mavros
Department of Chemistry, Massachusetts Institute of Technology
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