Cumulative Coordinate Technique For Approximation Of High Atomic Multipole Moments Of Aluminophosphate Sieves On The Basis Of Electron Densities Calculated With Dft Methods

Atomic multipole moments (AMMs) for aluminophosphate sieves (ALPOs) were evaluated considering the electron density (ED) computed with the CRYSTAL98 code at various periodic Density Functional Theory (PDFT) levels as well as basis sets. Using the EDs calculated with B3LYP, Perdew-Wang (PW91), and Perdew-Burke-Ernzerhof (PBE) functionals, "Mulliken" AMMs were computed within the scheme developed by Saunders et al. and approximated using a cumulative coordinate (CC) scheme similar to the one developed earlier for AMMs calculated from Hartree-Fock EDs. The convergence of the AMMs with the basis set is discussed. (C) 2004 Wiley Periodicals, Inc.