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Proceedings Paper

Computer simulation of the structure, torsional potentials, excited state dynamics, and spectra of conjugated pi-electron systems
Author(s): Valentin D. Vachev; John H. Frederick
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Paper Abstract

We present a theoretical-computational method for studying the excited structure and dynamics of conjugated (pi) -electron systems using spectra calculations, a normal mode analysis and a theoretical derivation of the correct Hamiltonian for constrained systems. We illustrate the method for the example of benzophenone. It is possible to reproduce very well the S1 implied by S0 absorption spectrum using a model with only four active modes, which we identify as (nu) 64, (nu) 62, (nu) 27, and (nu) 25. We present compelling evidence for the activity of a symmetric bending mode ((nu) 62) with frequency of approximately 140 cm-1 in the excited state. This result contrasts previous work based on models with activity in the asymmetric twist with frequency of approximately 70 or 100 cm-1. We analyze the effects of deuteration and fluorine substituents, and show how the results could be used for an experimental test of the identity of the optically active modes.

Paper Details

Date Published: 18 September 1995
PDF: 12 pages
Proc. SPIE 2548, Laser Techniques for State-Selected and State-to-State Chemistry III, (18 September 1995); doi: 10.1117/12.220862
Show Author Affiliations
Valentin D. Vachev, Univ. of Nevada/Reno (United States)
John H. Frederick, Univ. of Nevada/Reno (United States)


Published in SPIE Proceedings Vol. 2548:
Laser Techniques for State-Selected and State-to-State Chemistry III
John W. Hepburn, Editor(s)

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