% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Sellner:136793,
      author       = {Sellner, Bernhard and Barbatti, Mario and Mueller, Thomas
                      and Domcke, Wolfgang and Lischka, Hans},
      title        = {{U}ltrafast non-adiabatic dynamics of ethylene including
                      {R}ydberg states},
      journal      = {Molecular physics},
      volume       = {111},
      issn         = {1362-3028},
      address      = {London},
      publisher    = {Taylor $\&$ Francis},
      reportid     = {FZJ-2013-03382},
      pages        = {1 - 12},
      year         = {2013},
      note         = {Online first},
      abstract     = {The photodynamics of ethylene has been studied by means of
                      ab initio surface-hopping dynamics using extended
                      multireference configuration interaction wavefunctions. At
                      the highest level, the explicit possibility of excited-state
                      CH dissociation and consideration of the Rydberg π−3s
                      state was included into the electronic wavefunction. The
                      initial dynamics is characterised by the torsional motion
                      and the crossing between the bright π−π * state with S
                      1, the latter having primarily Rydberg character with only a
                      minor contribution of the repulsive valence π−σ * state.
                      Due to back-rotation to planar structures after 17 fs, part
                      of the population flows into the Rydberg states. The
                      lifetime for this fraction of trajectories is significantly
                      longer than that for the valence population. An analysis of
                      the latter population shows that the decay to the ground
                      state proceeds mainly at the pyramidalised conical
                      intersection. Thus, no major qualitative mechanistic changes
                      as compared to previous dynamics simulations are observed
                      for the valence population. In the present work, a decay
                      time of 62 fs was found for the valence population.
                      Simulations performed for ethylene-d4 show a slowdown of the
                      torsional mode. However, since the crossing seam is reached
                      in a more direct way with less torsional oscillations, the
                      excited-state lifetime is almost unchanged as compared to
                      ethylene.},
      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:000327954200008},
      doi          = {10.1080/00268976.2013.813590},
      url          = {https://juser.fz-juelich.de/record/136793},
}