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@ARTICLE{Watanabe:47323,
      author       = {Watanabe, N. and Yamauchi, K. and Kamata, Y. and Udagawa,
                      Y. and Müller, T.},
      title        = {{E}lectron correlation effects in {N}2 and {CO} studied by
                      {X}-ray scattering and {CISD} calculations},
      journal      = {Molecular physics},
      volume       = {100},
      issn         = {0026-8976},
      address      = {London},
      publisher    = {Taylor $\&$ Francis},
      reportid     = {PreJuSER-47323},
      pages        = {2839 - 2847},
      year         = {2002},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Total X-ray scattering intensities sigma(ee)(q) + for N-2
                      and CO have been measured as a function of momentum transfer
                      using the energy dispersive method. Novel procedures to
                      extract accurate sigma(ee)(q), which eliminate effects of
                      polarization, inelastic scattering, anomalous dispersion,
                      and molecular vibration, have been proposed. A simplified
                      theoretical treatment based on configuration interaction
                      singles and doubles (CISD) calculations has been suggested.
                      This procedure makes it possible to apply combined
                      theoretical and experimental X-ray scattering studies to
                      larger molecules. The inclusion of f and g functions is
                      crucial, and the sigma(ee)(q) calculated with the
                      cc-pVQZ[5s4p3d2f1g] basis set almost reproduces the data
                      based on more elaborate MR-CISD calculations within the
                      experimentally most relevant region of up to q approximate
                      to 3 au. In contrast to experimental electron scattering
                      data, the X-ray scattering intensities agree well with the
                      computed results.},
      keywords     = {J (WoSType)},
      cin          = {ZAM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB62},
      pnm          = {Betrieb und Weiterentwicklung des Höchstleistungsrechners},
      pid          = {G:(DE-Juel1)FUEK254},
      shelfmark    = {Physics, Atomic, Molecular $\&$ Chemical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000177615300009},
      doi          = {10.1080/00268970210125359},
      url          = {https://juser.fz-juelich.de/record/47323},
}