화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.19, 9390-9400, 1999
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 (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.