Phys. Rev. Lett. 89, 097402 (2002) [4 pages]Conformational Dynamics of Photoexcited Conjugated MoleculesReceived 14 December 2001; published 9 August 2002 Time-dependent photoexcitation and optical spectroscopy of π-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. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.89.097402
DOI:
10.1103/PhysRevLett.89.097402
PACS:
78.66.Qn, 78.55.Kz
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