%0 Journal Article
%A Watanabe, N.
%A Yamauchi, K.
%A Kamata, Y.
%A Udagawa, Y.
%A Müller, T.
%T Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations
%J Molecular physics
%V 100
%@ 0026-8976
%C London
%I Taylor & Francis
%M PreJuSER-47323
%P 2839 - 2847
%D 2002
%Z Record converted from VDB: 12.11.2012
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000177615300009
%R 10.1080/00268970210125359
%U https://juser.fz-juelich.de/record/47323