München 2004 – scientific programme

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MO: Molekülphysik

MO 8: Theorie II

MO 8.1: Talk

Monday, March 22, 2004, 16:30–16:45, HS 355

Ultrafast solvent to dye electron transfer via exciplex formation - a computer simulation study — •Philipp Scherer¹ and Masanori Tachiya² — ¹Theoretische Physik T38, TU Muenchen, 85748 Garching — ²National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8565, Japan

We study ultrafast photoinduced electron transfer processes in Cyanoanthracene/Dimethylaniline solutions. Using molecular dynamics simulations in combination with quantum calculations we analyze the transition from the optically excited state of the Cyanoanthracene to an exciplex state which has largely the character of an ion pair state CA⁻ DMA⁺ . We find, that initially the transfer is a barrierless adiabatic process involving a contraction of the Donor-acceptor distance. This is accompanied by strong intramolecular reorganization and dielectric relaxation of the solvent. Despite the more complicated electronic structure of the system we find that a simple two state model is sufficient to describe the dynamics of exciplex formation.