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@ARTICLE{Meier:55222,
      author       = {Meier, R. J.},
      title        = {{C}alculating the vibrational spectra of molecules: {A}n
                      introduction for experimentalists with contemprary examples},
      journal      = {Vibrational spectroscopy},
      volume       = {43},
      issn         = {0924-2031},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {PreJuSER-55222},
      pages        = {26 - 37},
      year         = {2007},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The theoretical evaluation of vibrational spectra has, in
                      the past, played a crucial role regarding assignment of
                      vibrational spectra, an aspect that might be largely
                      forgotten. This, however, is actually ever so true today,
                      where despite the presence of data bases of spectra (atlas
                      of spectra) there is still a large number of species
                      including, though certainly not exclusively, less stable
                      species which have spectra lacking appropriate
                      interpretation. In recent years the capabilities to
                      calculate vibrational spectra have greatly improved. In this
                      review the basic various approaches are introduced. For
                      practical use, the use of comparatively simple tools
                      including Hartree-Fock level or standard DFT type
                      calculations often already do a very good job at the
                      comparative level. An important recent development includes
                      the observation that differences between experimental and
                      calculated frequencies are largely due to neglect of
                      anharmonicity rather than the theoretical method employed.
                      Methods to include anharmonicity are becoming available for
                      users. The introduction of methods allowing for periodic
                      calculations, involving full 3D molecular structures, lead
                      to new opportunities and final answers to long-standing
                      issues. A number of examples are provided showing where
                      calculated spectra have provided unique added value to
                      experimental work. (C) 2006 Elsevier B.V. All rights
                      reserved.},
      keywords     = {J (WoSType)},
      cin          = {ICG-4},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB793},
      pnm          = {Terrestrische Umwelt},
      pid          = {G:(DE-Juel1)FUEK407},
      shelfmark    = {Chemistry, Analytical / Chemistry, Physical / Spectroscopy},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000243823500004},
      doi          = {10.1016/j.vibspec.2006.06.003},
      url          = {https://juser.fz-juelich.de/record/55222},
}