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

✍ Scribed by Noboru Watanabe; Yohei Kamata; Kota Yamauchi; Yasuo Udagawa

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 124 KB
Volume: 22
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.1089

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✦ Synopsis

Abstract

Total X‐ray scattering intensity σ~ee~(q) is very sensitive to electron correlation effects. In this study σ~ee~(q) of N~2~, CO, and N~2~O 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. σ~ee~(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. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1315–1320, 2001

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