Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations

Noboru Watanabe, Kota Yamauchi, Yohei Kamata, Yasuo Udagawa, Thomas Müller

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Total X-ray scattering intensities σee(q) for N2 and CO have been measured as a function of momentum transfer using the energy dispersive method. Novel procedures to extract accurate σee(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 σee(q) calculated with the cc-pVQZ[5s4p3d2flg] basis set almost reproduces the data based on more elaborate MR-CISD calculations within the experimentally most relevant region of up to q ≈ 3 au. In contrast to experimental electron scattering data, the X-ray scattering intensities agree well with the computed results.

Original languageEnglish
Pages (from-to)2839-2847
Number of pages9
JournalMolecular Physics
Volume100
Issue number17
DOIs
Publication statusPublished - 2002 Sep 10

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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