Journal Article

PreJuSER-47322

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Coulomb hole in N2, CO and O2 deduced from X-ray scattering cross-sections

Watanabe, N. ; Kamata, Y. ; Yamauchi, K. ; Udagawa, Y. ; Müller, T.FZJ*

2004
Taylor & Francis London

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Please use a persistent id in citations: doi:10.1080/0026897041001695697

Abstract: 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.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Zentralinstitut für Angewandte Mathematik (ZAM)

Research Program(s):

1. Betrieb und Weiterentwicklung des Höchstleistungsrechners (I03)

Appears in the scientific report 2004
Notes: Nachtrag

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