Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations

摘要: Total X-ray scattering intensities σee(q) for N2 and CO have been measured as a function of momentum transfer using the energy dispersive method. Novel procedures to extract accurate σee(q), which eliminate effects polarization, inelastic scattering, anomalous dispersion, molecular vibration, proposed. A simplified theoretical treatment based on configuration interaction singles doubles (CISD) calculations has suggested. This procedure makes it possible apply combined experimental studies larger molecules. The inclusion f g functions is crucial, calculated with cc-pVQZ[5s4p3d2f1g] basis set almost reproduces data more elaborate MR-CISD within experimentally most relevant region up q ≍ 3 au. In contrast electron data, agree well computed results.