First Principles Studies of Cis-Trans Photoisomerization Dynamics and Excited States in Ethylene, Stilbene, Azobenzene and TATB
Quenneville, Jason Mahoney
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https://hdl.handle.net/2142/84105
Description
Title
First Principles Studies of Cis-Trans Photoisomerization Dynamics and Excited States in Ethylene, Stilbene, Azobenzene and TATB
Author(s)
Quenneville, Jason Mahoney
Issue Date
2003
Doctoral Committee Chair(s)
Martinez, Todd J.
Department of Study
Chemistry
Discipline
Chemistry
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Physics, Molecular
Language
eng
Abstract
In principle, the energy required for electronic excitation may also arise from collisions with one or more nearby molecules. One might suggest an importance of electronic excitation in chemical processes at high temperatures and pressures, such as detonation. This possibility was tested in solid 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) by comparing the pressures required for metalization and detonation. Our results indicate that solid TATB detonates at lower pressures than those required for metalization.
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