Journal Article

PreJuSER-47323

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations

Watanabe, N. ; Yamauchi, K. ; Kamata, Y. ; Udagawa, Y. ; Müller, T.FZJ*

2002
Taylor & Francis London

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Please use a persistent id in citations: doi:10.1080/00268970210125359

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.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Zentralinstitut für Angewandte Mathematik (ZAM)

Research Program(s):

1. Betrieb und Weiterentwicklung des Höchstleistungsrechners (I03)

Appears in the scientific report 2002

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