|
| << vorige | volgende >> |
Tijdschrift beschrijving
Alle jaargangen van het bijbehorende tijdschrift
Alle afleveringen van het bijbehorende jaargang
Alle artikelen van de bijbehorende aflevering
Details van artikel 17 van 64 gevonden artikelen
| Titel: |
Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations |
| Auteur: |
WATANABE, NOBORU YAMAUCHI, KOTA KAMATA, YOHEI UDAGAWA, YASUO MULLER, THOMAS |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 100 (2002) nr. 17 pagina's 2839-2847 |
| Jaar: |
2002-09-10 |
| Inhoud: |
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 of polarization, inelastic scattering, anomalous dispersion, and molecular vibration, have been proposed. A simplified theoretical treatment based on configuration interaction singles and doubles (CISD) calculations has been suggested. This procedure makes it possible to apply combined theoretical and experimental X-ray scattering studies to larger molecules. The inclusion of f and g functions is crucial, and the σee(q) calculated with the cc-pVQZ[5s4p3d2f1g] basis set almost reproduces the data based on more elaborate MR-CISD calculations within the experimentally most relevant region of up to q ≈ 3 au. In contrast to experimental electron scattering data, the X-ray scattering intensities agree well with the computed results. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 17 van 64 gevonden artikelen
| << vorige | volgende >> |