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@ARTICLE{Lewandowski:46543,
      author       = {Lewandowski, H. and Koglin, E. and Meier, R. J.},
      title        = {{C}omputational study of the infrared spectrum of acetic
                      acid, its cyclic dimer, and its methyl ester},
      journal      = {Vibrational spectroscopy},
      volume       = {39},
      issn         = {0924-2031},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {PreJuSER-46543},
      pages        = {15 - 22},
      year         = {2005},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The IR spectra of monomeric acetic acid, both its trans and
                      cis form, its cyclic dimer, and its methyl ester, were
                      studied using the BLYP' PW91 and B3LYP DFT methods. As
                      expected, comparison with previously reported Hartree-Fock
                      and MP2 level calculations revealed that DFT calculated
                      frequencies are always better for all species studied.
                      Regarding vibrational frequencies, BLYP outperforms B3LYP
                      and PW91. Larger basis sets, e.g. 6-3 1++G(d,p), do not lead
                      to significantly better results compared to the smaller
                      6-31G(d) basis. For infrared intensities, however, B3LYP
                      seems to reveal better agreement with experiment. (c) 2004
                      Elsevier B.V. All rights reserved.},
      keywords     = {J (WoSType)},
      cin          = {ICG-IV},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB50},
      pnm          = {Chemie und Dynamik der Geo-Biosphäre},
      pid          = {G:(DE-Juel1)FUEK257},
      shelfmark    = {Chemistry, Analytical / Chemistry, Physical / Spectroscopy},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000231582400002},
      doi          = {10.1016/j.vibspec.2004.10.003},
      url          = {https://juser.fz-juelich.de/record/46543},
}