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000047323 0247_ $$2DOI$$a10.1080/00268970210125359
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000047323 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000047323 1001_ $$0P:(DE-HGF)0$$aWatanabe, N.$$b0
000047323 245__ $$aElectron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations
000047323 260__ $$aLondon$$bTaylor & Francis$$c2002
000047323 300__ $$a2839 - 2847
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000047323 440_0 $$04432$$aMolecular Physics$$v100$$x0026-8976
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000047323 520__ $$aTotal X-ray scattering intensities sigma(ee)(q) + for N-2 and CO have been measured as a function of momentum transfer using the energy dispersive method. Novel procedures to extract accurate sigma(ee)(q), which eliminate effects of polarization, inelastic scattering, anomalous dispersion, and molecular vibration, have been proposed. A simplified theoretical treatment based on configuration interaction singles and doubles (CISD) calculations has been suggested. This procedure makes it possible to apply combined theoretical and experimental X-ray scattering studies to larger molecules. The inclusion of f and g functions is crucial, and the sigma(ee)(q) calculated with the cc-pVQZ[5s4p3d2f1g] basis set almost reproduces the data based on more elaborate MR-CISD calculations within the experimentally most relevant region of up to q approximate to 3 au. In contrast to experimental electron scattering data, the X-ray scattering intensities agree well with the computed results.
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000047323 7001_ $$0P:(DE-HGF)0$$aYamauchi, K.$$b1
000047323 7001_ $$0P:(DE-HGF)0$$aKamata, Y.$$b2
000047323 7001_ $$0P:(DE-HGF)0$$aUdagawa, Y.$$b3
000047323 7001_ $$0P:(DE-Juel1)132204$$aMüller, T.$$b4$$uFZJ
000047323 773__ $$0PERI:(DE-600)1491083-4$$a10.1080/00268970210125359$$gVol. 100, p. 2839 - 2847$$p2839 - 2847$$q100<2839 - 2847$$tMolecular physics$$v100$$x0026-8976$$y2002
000047323 8567_ $$uhttp://dx.doi.org/10.1080/00268970210125359
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000047323 9141_ $$y2002
000047323 915__ $$0StatID:(DE-HGF)0010$$aJCR/ISI refereed
000047323 9201_ $$0I:(DE-Juel1)VDB62$$d31.12.2007$$gZAM$$kZAM$$lZentralinstitut für Angewandte Mathematik$$x0
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