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@ARTICLE{doMonte:28420,
      author       = {doMonte, S. A. and Dallos, M. and Müller, T. and Lischka,
                      H.},
      title        = {{MR}-{CISD} and {MR}-{AQCC} calculation of excited states
                      of {M}alonaldehyde: {G}eometry optimizations using
                      analytical energy gradient methods and a systematic
                      investigation of reference configuration sets},
      journal      = {Collection of Czechoslovak chemical communications},
      volume       = {68},
      issn         = {0010-0765},
      address      = {Prague},
      publisher    = {Institute of Organic Chemistry and Biochemistry, Prague},
      reportid     = {PreJuSER-28420},
      pages        = {447 - 462},
      year         = {2003},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Extended MR-CISD and MR-AQCC calculations have been
                      performed on the ground state and the first two excited
                      states of malonaldehyde. Full geometry optimizations have
                      been carried for C-s and C-2v structures both at MR-CISD and
                      MR-AQCC levels. Vertical and minimum-to-minimum excitation
                      energies and oscillator strengths have been computed.
                      Systematic studies have been undertaken concerning several
                      types of reference spaces. Agreement with the experimental
                      0-0 transition energy to the S-1 state (expt. 3.50 eV, calc.
                      3.56 eV) and for the vertical excitation to S-2 (expt. band
                      maximum 4.71 eV, best estimate 4.86 eV) is very good. In
                      agreement with the CASSCF/CASPT2 results by Sobolewski and
                      Domcke (J. Phys. Chem. A 1999, 103, 4494), we find that the
                      hydrogen bond in malonaldehyde is weakened by excitation to
                      the S-1 state. The barrier for proton transfer in the S-1
                      state is increased in comparison with the ground state.},
      keywords     = {J (WoSType)},
      cin          = {ZAM},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB62},
      pnm          = {Betrieb und Weiterentwicklung des Höchstleistungsrechners},
      pid          = {G:(DE-Juel1)FUEK254},
      shelfmark    = {Chemistry, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000181709100002},
      doi          = {10.1135/cccc20030447},
      url          = {https://juser.fz-juelich.de/record/28420},
}