%0 Journal Article
%A Watanabe, N.
%A Kamata, Y.
%A Yamauchi, K.
%A Udagawa, Y.
%A Müller, T.
%T Coulomb hole in N2, CO and O2 deduced from X-ray scattering cross-sections
%J Molecular physics
%V 102
%@ 0026-8976
%C London
%I Taylor & Francis
%M PreJuSER-47322
%P 649 - 657
%D 2004
%Z Record converted from VDB: 12.11.2012
%X Accurate total ( elastic and inelastic) X-ray scattering cross-sections sigma(ee)(q) of N-2, CO and O-2 were measured by the use of the energy dispersive method up to a momentum transfer of q = 12 au. The radial electron pair distribution function P(r(12)) was extracted from the cross-sections. The Coulomb hole, defined as the difference between the exact P(r(12)) and the corresponding function evaluated at the Hartree-Fock limit, has been derived from experimental data for the first time. Comparison of multi-reference configuration interaction (MRCI) and averaged quadratic coupled cluster (MR-AQCC) calculations indicates substantial shortcomings of MRCI due to the lack of size extensivity. The overall agreement with experiment is good but some differences between the theoretical and experimental results remain.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000221801400003
%R 10.1080/0026897041001695697
%U https://juser.fz-juelich.de/record/47322