Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model

Noboru Watanabe, Yohei Kamata, Kota Yamauchi, Yasuo Udagawa

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

Total X-ray scattering intensity σee(q) is very sensitive to electron correlation effects. In this study σee(q) of N2, CO, and N2O have been computed by the coupled cluster singles and doubles (CCSD) method and compared with configuration interaction singles and doubles (CISD) calculations as well as experimental observations. σee(q) curves by CCSD calculations are rather close to those by CISD, but although small, there still exist some discrepancies between calculated and observed values.

Original languageEnglish
Pages (from-to)1315-1320
Number of pages6
JournalJournal of Computational Chemistry
Volume22
Issue number13
DOIs
Publication statusPublished - 2001 Oct 1

Keywords

  • Configuration interaction singles and doubles
  • Coupled cluster singles and doubles
  • Electron correlation
  • Two-electron density
  • X-ray scattering intensity

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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