TY  - JOUR
AU  - Watanabe, N.
AU  - Yamauchi, K.
AU  - Kamata, Y.
AU  - Udagawa, Y.
AU  - Müller, T.
TI  - Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations
JO  - Molecular physics
VL  - 100
SN  - 0026-8976
CY  - London
PB  - Taylor & Francis
M1  - PreJuSER-47323
SP  - 2839 - 2847
PY  - 2002
N1  - Record converted from VDB: 12.11.2012
AB  - Total X-ray scattering intensities sigma(ee)(q) + for N-2 and CO have been measured as a function of momentum transfer using the energy dispersive method. Novel procedures to extract accurate sigma(ee)(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 sigma(ee)(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 approximate to 3 au. In contrast to experimental electron scattering data, the X-ray scattering intensities agree well with the computed results.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000177615300009
DO  - DOI:10.1080/00268970210125359
UR  - https://juser.fz-juelich.de/record/47323
ER  -