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@ARTICLE{Ruckenbauer:153302,
      author       = {Ruckenbauer, Matthias and Barbatti, Mario and Müller,
                      Thomas and Lischka, Hans},
      title        = {{N}onadiabatic {P}hotodynamics of a {R}etinal {M}odel in
                      {P}olar and {N}onpolar {E}nvironment},
      journal      = {The journal of physical chemistry / A},
      volume       = {117},
      number       = {13},
      issn         = {1520-5215},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2014-02945},
      pages        = {2790 - 2799},
      year         = {2013},
      abstract     = {The nonadiabatic photodynamics of the
                      all-trans-2,4-pentadiene-iminium cation (protonated Schiff
                      base 3, PSB3) and the
                      all-trans-3-methyl-2,4-pentadiene-iminium cation (MePSB3)
                      were investigated in the gas phase and in polar (aqueous)
                      and nonpolar (n-hexane) solutions by means of surface
                      hopping using a multireference configuration-interaction
                      (MRCI) quantum mechanical/molecular mechanics (QM/MM) level.
                      Spectra, lifetimes for radiationless deactivation to the
                      ground state, and structural and electronic parameters are
                      compared. A strong influence of the polar solvent on the
                      location of the crossing seam, in particular in the bond
                      length alternation (BLA) coordinate, is found. Additionally,
                      inclusion of the polar solvent changes the orientation of
                      the intersection cone from sloped in the gas phase to
                      peaked, thus enhancing considerably its efficiency for
                      deactivation of the molecular system to the ground state.
                      These factors cause, especially for MePSB3, a substantial
                      decrease in the lifetime of the excited state despite the
                      steric inhibition by the solvent.},
      cin          = {JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {411 - Computational Science and Mathematical Methods
                      (POF2-411)},
      pid          = {G:(DE-HGF)POF2-411},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000317317300014},
      pubmed       = {pmid:23470211},
      doi          = {10.1021/jp400401f},
      url          = {https://juser.fz-juelich.de/record/153302},
}