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@ARTICLE{Saloni:57483,
      author       = {Saloni, J. and Roszak, S. and Hilpert, K. and Popovic, A.
                      and Miller, M. and Leszczynski, J.},
      title        = {{M}ass spectrometric and quantum chemical studies of the
                      thermodynamics and bonding of neutral and ionized {L}n{C}l,
                      {L}n{C}l2, and {L}n{C}l3 species ({L}n={C}e, {L}u)},
      journal      = {Inorganic chemistry},
      volume       = {45},
      issn         = {0020-1669},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PreJuSER-57483},
      pages        = {4508 - 4517},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The mass spectral patterns of CeCl3(g) and LuCl3(g) and
                      appearance energies for the identified ions were measured
                      using a Nier-type mass spectrometer coupled with a Knudsen
                      cell. The molecular ion CeCl3+ was found to be considerably
                      less stable in comparison to LuCl3+. Partial pressures and
                      sublimation enthalpies of LnCl(3)(s) to monomeric LnCl(3)(g)
                      and dimeric Ln(2)Cl(6)(g) species were obtained in the
                      ranges of 882-1028 (Ln = Ce) and 850-1004 K (Ln = Lu). The
                      contribution of dimeric Ce2Cl6(g) species to equilibrium
                      vapors of CeCl3(s) is considerably smaller than the
                      Lu2Cl6(g) contribution in LuCl3(s) vapors. The measurements
                      were supplemented by quantum chemical ab initio studies of
                      structures, energetics, and vibrational frequencies of
                      neutral and singly ionized LnCl, LnCl(2), and LnCl(3)
                      species (Ln = Ce, Lu). The theoretical appearance energies
                      of different ions, calculated from the energies of the
                      gaseous species, are in good agreement with experimental
                      data. The fragmentation energies of LnCl, LnCl(2), and
                      LnCl(3) were also computed and compared with the mass
                      spectral patterns of respective vapor species. The Mulliken
                      and natural bond orbital electron population methods were
                      applied for the systematic analysis of the bonding scheme in
                      molecules and cations.},
      keywords     = {J (WoSType)},
      cin          = {IWV-2},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB2},
      pnm          = {Rationelle Energieumwandlung},
      pid          = {G:(DE-Juel1)FUEK402},
      shelfmark    = {Chemistry, Inorganic $\&$ Nuclear},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000237690700033},
      doi          = {10.1021/ic051205h},
      url          = {https://juser.fz-juelich.de/record/57483},
}