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@ARTICLE{Ruckenbauer:15678,
      author       = {Ruckenbauer, M. and Barbatti, M. and Sellner, B. and
                      Müller, Th. and Lischka, H.},
      title        = {{A}zomethane: {N}onadiabatic {P}hotodynamical {S}imulations
                      in {S}olution},
      journal      = {The journal of physical chemistry / A},
      volume       = {114},
      issn         = {1089-5639},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {PreJuSER-15678},
      pages        = {12585 - 12590},
      year         = {2010},
      note         = {This work was supported by the Austrian Science Fund within
                      the framework of the Special Research Programs F16 (Advanced
                      Light Sources) and F41 (ViCoM) and Project P18411-N19. The
                      authors are also thankful for the technical support and
                      computer time at the VSC-Vienna Scientific Cluster (Project
                      nos. 70019 and 70151) and at the Luna-Cluster of the
                      Department of Scientific Computing, University of Vienna.
                      Displays of molecular structures were made with VMD. VMD was
                      developed with NTH support by the Theoretical and
                      Computational Biophysics group at the Beckman Institute,
                      University of Illinois at Urbana-Champaign
                      (http://www.ks.uiuc.edu/Research/vmd/).},
      abstract     = {The nonadiabatic deactivation of trans-azomethane starting
                      from the nπ* state has been investigated in gas phase,
                      water, and n-hexane using an on-the-fly surface-hopping
                      method. A quantum mechanical/molecular mechanics (QM/MM)
                      approach was used employing a flexible quantum chemical
                      level for the description of electronically excited states
                      and bond dissociation (generalized valence bond
                      perfect-pairing complete active space). The solvent effect
                      on the lifetime and structural parameters of azomethane was
                      investigated in detail. The calculations show that the
                      nonadiabatic deactivation is characterized by a CNNC
                      torsion, mainly impeded by mechanic interaction with the
                      solvent molecules. The similar characteristics of the
                      dynamics in polar and nonpolar solvent indicate that solvent
                      effects based on electrostatic interactions do not play a
                      major role. Lifetimes increase by about 20 fs for both
                      solvents with respect to the 113 fs found for the gas phase.
                      The present subpicosecond dynamics also nicely show an
                      example of the suppression of C-N dissociation by the
                      solvent cage.},
      keywords     = {Azo Compounds: chemistry / Hexanes: chemistry / Models,
                      Molecular / Photochemistry / Quantum Theory / Solutions /
                      Solvents: chemistry / Water: chemistry / Azo Compounds (NLM
                      Chemicals) / Hexanes (NLM Chemicals) / Solutions (NLM
                      Chemicals) / Solvents (NLM Chemicals) / n-hexane (NLM
                      Chemicals) / azomethane (NLM Chemicals) / Water (NLM
                      Chemicals) / J (WoSType)},
      cin          = {JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {Scientific Computing (FUEK411) / 411 - Computational
                      Science and Mathematical Methods (POF2-411)},
      pid          = {G:(DE-Juel1)FUEK411 / G:(DE-HGF)POF2-411},
      shelfmark    = {Chemistry, Physical / Physics, Atomic, Molecular $\&$
                      Chemical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:21070061},
      UT           = {WOS:000284738500004},
      doi          = {10.1021/jp108844g},
      url          = {https://juser.fz-juelich.de/record/15678},
}