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000047322 0247_ $$2DOI$$a10.1080/0026897041001695697
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000047322 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000047322 1001_ $$0P:(DE-HGF)0$$aWatanabe, N.$$b0
000047322 245__ $$aCoulomb hole in N2, CO and O2 deduced from X-ray scattering cross-sections
000047322 260__ $$aLondon$$bTaylor & Francis$$c2004
000047322 300__ $$a649 - 657
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000047322 440_0 $$04432$$aMolecular Physics$$v102$$x0026-8976
000047322 500__ $$aRecord converted from VDB: 12.11.2012
000047322 520__ $$aAccurate 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.
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000047322 650_7 $$2WoSType$$aJ
000047322 7001_ $$0P:(DE-HGF)0$$aKamata, Y.$$b1
000047322 7001_ $$0P:(DE-HGF)0$$aYamauchi, K.$$b2
000047322 7001_ $$0P:(DE-HGF)0$$aUdagawa, Y.$$b3
000047322 7001_ $$0P:(DE-Juel1)132204$$aMüller, T.$$b4$$uFZJ
000047322 773__ $$0PERI:(DE-600)1491083-4$$a10.1080/0026897041001695697$$gVol. 102, p. 649 - 657$$p649 - 657$$q102<649 - 657$$tMolecular physics$$v102$$x0026-8976$$y2004
000047322 8567_ $$uhttp://dx.doi.org/10.1080/0026897041001695697
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000047322 9141_ $$aNachtrag$$y2004
000047322 915__ $$0StatID:(DE-HGF)0010$$aJCR/ISI refereed
000047322 9201_ $$0I:(DE-Juel1)VDB62$$d31.12.2007$$gZAM$$kZAM$$lZentralinstitut für Angewandte Mathematik$$x0
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