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| Home > Publications database > Coulomb hole in N2, CO and O2 deduced from X-ray scattering cross-sections > print |
| 001 | 47322 | ||
| 005 | 20180210125939.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1080/0026897041001695697 |
| 024 | 7 | _ | |2 WOS |a WOS:000221801400003 |
| 037 | _ | _ | |a PreJuSER-47322 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 530 |
| 084 | _ | _ | |2 WoS |a Physics, Atomic, Molecular & Chemical |
| 100 | 1 | _ | |a Watanabe, N. |b 0 |0 P:(DE-HGF)0 |
| 245 | _ | _ | |a Coulomb hole in N2, CO and O2 deduced from X-ray scattering cross-sections |
| 260 | _ | _ | |a London |b Taylor & Francis |c 2004 |
| 300 | _ | _ | |a 649 - 657 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Molecular Physics |x 0026-8976 |0 4432 |v 102 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a Betrieb und Weiterentwicklung des Höchstleistungsrechners |c I03 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK254 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 700 | 1 | _ | |a Kamata, Y. |b 1 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Yamauchi, K. |b 2 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Udagawa, Y. |b 3 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Müller, T. |b 4 |u FZJ |0 P:(DE-Juel1)132204 |
| 773 | _ | _ | |a 10.1080/0026897041001695697 |g Vol. 102, p. 649 - 657 |p 649 - 657 |q 102<649 - 657 |0 PERI:(DE-600)1491083-4 |t Molecular physics |v 102 |y 2004 |x 0026-8976 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1080/0026897041001695697 |
| 909 | C | O | |o oai:juser.fz-juelich.de:47322 |p VDB |
| 913 | 1 | _ | |k I03 |v Betrieb und Weiterentwicklung des Höchstleistungsrechners |l Wissenschaftliches Rechnen |b Information |0 G:(DE-Juel1)FUEK254 |x 0 |
| 914 | 1 | _ | |a Nachtrag |y 2004 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
| 920 | 1 | _ | |k ZAM |l Zentralinstitut für Angewandte Mathematik |d 31.12.2007 |g ZAM |0 I:(DE-Juel1)VDB62 |x 0 |
| 970 | _ | _ | |a VDB:(DE-Juel1)74648 |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a ConvertedRecord |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a I:(DE-Juel1)JSC-20090406 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)JSC-20090406 |
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