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000858241 1001_ $$0P:(DE-HGF)0$$aUspenskiy, Igor$$b0
000858241 245__ $$aClassical calculation of transient absorption spectra monitoring ultrafast electron transfer processes
000858241 260__ $$aWashington, DC$$c2006
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000858241 520__ $$aClassical formulations are considered that allow for the calculation of time- and frequency-resolved pump−probe spectra of nonadiabatically coupled molecular systems. When the semiclassical Franck−Condon approximation in the theoretical framework of the doorway-window formalism is employed, various first- and second-order expressions for the classical doorway and window functions are derived. Moreover, a classical analogue of the electronic dipole transition operator is employed. When established models describing ultrafast photoinduced electron transfer are adopted, it is found that the first-order approximations give rise to spurious structures of the time-resolved signal, which indicate that these approximations fail to correctly account for the averaging effect caused by finite pulses. The higher-order approximations, on the other hand, are shown to give a fairly accurate description of the transient absorption spectrum. By comparing to exact quantum-mechanical calculations, the merits and shortcomings of the various approaches as well as the generally achievable accuracy of a classical modeling of optical spectra is discussed.
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000858241 7001_ $$0P:(DE-Juel1)132024$$aStrodel, Birgit$$b1$$ufzj
000858241 7001_ $$0P:(DE-HGF)0$$aStock, Gerhard$$b2$$eCorresponding author
000858241 773__ $$0PERI:(DE-600)2166976-4$$a10.1021/ct6002127$$gVol. 2, no. 6, p. 1605 - 1617$$n6$$p1605 - 1617$$tJournal of chemical theory and computation$$v2$$x1549-9626$$y2006
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