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| Hauptseite > Publikationsdatenbank > Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations > print |
| Hauptseite > Publikationsdatenbank > Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations > print |
| 001 | 47323 | ||
| 005 | 20180209102059.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1080/00268970210125359 |
| 024 | 7 | _ | |2 WOS |a WOS:000177615300009 |
| 037 | _ | _ | |a PreJuSER-47323 |
| 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 Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations |
| 260 | _ | _ | |a London |b Taylor & Francis |c 2002 |
| 300 | _ | _ | |a 2839 - 2847 |
| 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 100 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a 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. |
| 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 Yamauchi, K. |b 1 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Kamata, Y. |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 10.1080/00268970210125359 |g Vol. 100, p. 2839 - 2847 |p 2839 - 2847 |q 100<2839 - 2847 |0 PERI:(DE-600)1491083-4 |t Molecular physics |v 100 |y 2002 |x 0026-8976 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1080/00268970210125359 |
| 909 | C | O | |o oai:juser.fz-juelich.de:47323 |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 | _ | |y 2002 |
| 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)74649 |
| 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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