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@ARTICLE{Uspenskiy:858241,
      author       = {Uspenskiy, Igor and Strodel, Birgit and Stock, Gerhard},
      title        = {{C}lassical calculation of transient absorption spectra
                      monitoring ultrafast electron transfer processes},
      journal      = {Journal of chemical theory and computation},
      volume       = {2},
      number       = {6},
      issn         = {1549-9626},
      address      = {Washington, DC},
      reportid     = {FZJ-2018-07141},
      pages        = {1605 - 1617},
      year         = {2006},
      abstract     = {Classical 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.},
      cin          = {ICS-6},
      ddc          = {610},
      cid          = {I:(DE-Juel1)ICS-6-20110106},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551)},
      pid          = {G:(DE-HGF)POF3-551},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:26627031},
      UT           = {WOS:000241992200015},
      doi          = {10.1021/ct6002127},
      url          = {https://juser.fz-juelich.de/record/858241},
}