Frankfurt 2006 – wissenschaftliches Programm
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MO: Molekülphysik
MO 30: Poster: Quantum Chemistry
MO 30.3: Poster
Dienstag, 14. März 2006, 16:30–18:30, Labsaal
Classical calculation of transient absorption spectra monitoring ultrafast electron transfer processes — •Igor Uspenskiy, Birgit Strodel, and Gerhard Stock — Institut für Physikalische und Theoretische Chemie, J.W. Goethe Universität Marie-Curie-Str. 11, 60439 Frankfurt am Main, Germany
The mapping approach [1] is applied to the classical description of the ultrafast electron transfer processes. Several classical approximations to calculate time- frequency- resolved pump-probe spectra are represented. We generalize various versions of semiclassical Frank-Condon approximation to the case of nonadiabatically coupled potential energy surfaces [2]. Moreover, we employed classical electron analog model to define the classical analog of electron dipole transition operator [3]. We studied foregoing methods for models, witch describe (i) the internal conversions in symmetric potential spin-boson model with external ground state, and (ii) electron-transfer model in mixed-valence system of the compound ( NH3 )5 RuIII NCRuII ( CN )5 − with reduced number of vibrational modes. Exact reference data are compared to approximate calculations of populations, wave-packet motions, as well as time-frequency resolved spectra for various durations of the pump and probe pulses.
[1] G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997).
[2] S. Dilthey, S. Hahn, and G. Stock, J. Chem. Phys. 112, 4910 (2000).
[3] G. Stock and W. H. Miller, J. Chem. Phys. 99, 1545 (1993).