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@ARTICLE{Calandrini:6864,
      author       = {Calandrini, V. and Sutmann, G. and Deriu, A. and Kneller,
                      G.R.},
      title        = {{R}igid molecule approximation in memory function-based
                      models for molecular liquids: {A}pplication to liquid water},
      journal      = {Zeitschrift für Physikalische Chemie},
      volume       = {223},
      issn         = {0942-9352},
      address      = {München},
      publisher    = {Oldenbourg},
      reportid     = {PreJuSER-6864},
      pages        = {957 - 978},
      year         = {2009},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {In the present article we show how models for simple
                      liquids can be used to describe the dynamics of atoms in
                      molecular liquids within the rigid molecule approximation.
                      We show in particular that the atomic masses are to be
                      replaced by the corresponding Sachs-Teller masses and we
                      derive a formal expression for the so-called Einstein
                      frequency. The approach is illustrated for a model which has
                      been originally developed for simple liquids and which has
                      been used in the past to analyze quasielastic neutron
                      scattering data from pure water and dilute aqueous solutions
                      of apolar molecules. We obtain a remarkable agreement with
                      results from molecular dynamics simulations not only in the
                      quasielastic, diffusive regime, but also in the inelastic
                      regime corresponding to intermolecular vibrations and fast
                      molecular librations.},
      keywords     = {J (WoSType)},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {Scientific Computing},
      pid          = {G:(DE-Juel1)FUEK411},
      shelfmark    = {Chemistry, Physical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000271326100003},
      doi          = {10.1524/zpch.2009.6063},
      url          = {https://juser.fz-juelich.de/record/6864},
}