Calculation of X‐ray scattering intensities by means of the coupled cluster singles and doubles model
作者： Noboru Watanabe , Yohei Kamata , Kota Yamauchi , Yasuo Udagawa
DOI: 10.1002/JCC.1089
关键词:
摘要: Total X-ray scattering intensity σee(q) is very sensitive to electron correlation effects. In this study of N2, CO, and N2O have been computed by the coupled cluster singles doubles (CCSD) method compared with configuration interaction (CISD) calculations as well experimental observations. curves CCSD are rather close those CISD, but although small, there still exist some discrepancies between calculated observed values. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1315–1320,
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