Conformational Dynamics of Photoexcited Conjugated Molecules

S. Tretiak, A. Saxena, R. L. Martin, A. R. Bishop

Research output: Contribution to journalArticlepeer-review

331 Citations (Scopus)


Time-dependent photoexcitation and optical spectroscopy of [Formula presented]-conjugated molecules is described using a new method for the simulation of excited state molecular dynamics in extended molecular systems with sizes up to hundreds of atoms. Applications are made to poly(p-phenylene vinylene) oligomers. Our analysis shows self-trapping of excitations on about six repeat units in the course of photoexcitation relaxation, identifies specific slow (torsion) and fast (bond-stretch) nuclear motions strongly coupled to the electronic degrees of freedom, and predicts spectroscopic signatures of molecular conformations.

Original languageEnglish
JournalPhysical Review Letters
Issue number9
Publication statusPublished - 2002
Externally publishedYes


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