X-ray and electron scattering intensities of molecules calculated using density functional theory

The elastic and total intensities for x-ray and high-energy electron scattering from the ten-electron hydride series has been calculated from Kohn–Sham orbitals using the BLYP, B3LYP and LSDA functionals, and compared to the previous Hartree–Fock and singles and doubles configuration interaction (SD...

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Veröffentlicht in:The Journal of chemical physics 1999-05, Vol.110 (19), p.9390-9400
Hauptverfasser: Smith, Garry T., Tripathi, Awadh N., Smith, Vedene H.
Format: Artikel
Sprache:eng
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Zusammenfassung:The elastic and total intensities for x-ray and high-energy electron scattering from the ten-electron hydride series has been calculated from Kohn–Sham orbitals using the BLYP, B3LYP and LSDA functionals, and compared to the previous Hartree–Fock and singles and doubles configuration interaction (SDCI) results of Wang [J. Wang, A. N. Tripathi, and V. H. Smith, Jr., J. Chem. Phys. 101, 4842 (1994)] in the same basis. In those cases where density functional theory (DFT) provides a significantly better electron density than Hartree–Fock, the pair density and hence total scattering intensity for x-rays is also better reproduced, especially in the low s region. The asymptotic behavior of the scattering curves from the DFT methods is poorer than Hartree–Fock due to the inability of DFT to reliably predict the density at the nucleus, the electron–electron distribution at zero-electron separation, and the second moment of the electron–electron distribution.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.478904