Static structure factor and electron correlation effects studied by inelastic x-ray scattering spectroscopy

Noboru Watanabe, Hisashi Hayashi, Yasuo Udagawa, Seiichiro Ten-no, Suehiro Iwata

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

Abstract

Inelastic x-ray scattering spectra of methanol, acetonitrile, benzene, and cyclohexane have been measured with 2 eV resolution for momentum transfer q between 0.69 and 2.77 a.u. using synchrotron radiation from the photon factory (PF) storage ring. By utilizing the Bethe sum rule, the spectra were brought onto an absolute scale, so that the static structure factor S(q) has been obtained. S(q) of these molecules has also been calculated at the single reference configuration interaction (CI) with several types of basis sets. A new formula is proposed to carry out spherical averaging accurately. It is concluded that the CI singles and doubles (CISD) treatment is necessary to predict correct S(q), and that an inclusion of polarization function influences S(q) significantly at this level. An addition of f functions also improves the agreement with the experiments. S(q)'s based on CISD wave functions are in good agreement with the experimental ones, in particular at large q.

Original languageEnglish
Pages (from-to)4545-4553
Number of pages9
JournalJournal of Chemical Physics
Volume108
Issue number11
DOIs
Publication statusPublished - 1998 Mar 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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