CI Calculations of X-ray Scattering Intensities for some Linear Molecules [l]
Open Access
- 1 December 1984
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 39 (12) , 1208-1211
- https://doi.org/10.1515/zna-1984-1211
Abstract
X-ray scattering intensities for molecular gases have been calculated in the first Born approximation using correlated ab initio wavefunctions. The influence of electron correlation has systematically been studied for the series of molecules C2H2, CO, N2, O2 and F2. The correlation effects turn out to be very pronounced for the total and inelastic scattering and less so for the elastic scattering (where they cannot be neglected, however). Hopes are raised that the timely results will stimulate progress in the very recent research topic of gas X-ray diffraction.Keywords
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