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@ARTICLE{Uspenskiy:858242,
      author       = {Uspenskiy, Igor and Strodel, Birgit and Stock, Gerhard},
      title        = {{C}lassical description of the dynamics and time-resolved
                      spectroscopy of nonadiabatic cis-trans photoisomerizations.},
      journal      = {Chemical physics},
      volume       = {329},
      number       = {1-3},
      issn         = {0301-0104},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2018-07142},
      pages        = {109 - 117},
      year         = {2006},
      abstract     = {The mapping formulation of nonadiabatic quantum dynamics is
                      applied to obtain a classical description of the ultrafast
                      dynamics and time-resolved spectroscopy of a photochemical
                      reaction. Adopting a previously studied dissipative
                      two-state two-mode model of nonadiabatic cis–trans
                      photoisomerization, classical mapping simulations are
                      compared to quantum-mechanical reduced density matrix
                      calculations. Overall, the simple classical method is found
                      to reproduce the quantum reference calculations quite well.
                      In particular, it is studied if the classical approach
                      yields the correct long-time cis/trans localization of the
                      wave packet and therefore the correct quantum yield of the
                      photoreaction. As the long-time behavior of the classical
                      mapping formulation suffers from the well-known zero point
                      energy problem of classical mechanics, a new practical
                      method is proposed to determine a zero point energy
                      correction. Employing a second-order Franck–Condon-type
                      approximation, the capability of the classical method to
                      simulate time- and frequency-resolved pump–probe spectra
                      of the nonadiabatic photoreaction is studied. The potential
                      of the classical approach as a practical method to describe
                      condensed-phase photoreactions is discussed.},
      cin          = {ICS-6},
      ddc          = {530},
      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},
      UT           = {WOS:000241574500012},
      doi          = {10.1016/j.chemphys.2006.07.047},
      url          = {https://juser.fz-juelich.de/record/858242},
}