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Title:First Principles Dynamics and Coarse-Grained Characterization of Photoisomerization in Complex Environments
Author(s):Virshup, Aaron Michael
Doctoral Committee Chair(s):Clegg, Robert M.; Martinez, Todd J.
Department / Program:Physics
Discipline:Physics
Degree Granting Institution:University of Illinois at Urbana-Champaign
Degree:Ph.D.
Genre:Dissertation
Subject(s):Chemistry, Physical
Abstract:These reactions occur on ultrafast timescales, to which traditional transition state theories (TSTs) do not necessarily apply. To quantify the rates of such non-TST reactions, we have applied non-linear dimensionality reduction techniques to dynamical simulation data. Such techniques permit definition of simple, 1-dimensional reaction paths directly from dynamical simulation, without recourse to TST. These simple reaction path models help to elucidate the role of conical intersection topography in determining rates of interstate population transfer.
Issue Date:2009
Type:Text
Language:English
Description:229 p.
Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2009.
URI:http://hdl.handle.net/2142/80623
Other Identifier(s):(MiAaPQ)AAI3395526
Date Available in IDEALS:2015-09-25
Date Deposited:2009


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