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Cumulative coordinate technique for approximation of high atomic multipole moments of aluminophosphate sieves on the basis of electron densities calculated with DFT methods
Author(s) -
Larin A. V.,
Parbuzin V. S.,
Vercauteren D. P.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20341
Subject(s) - multipole expansion , basis (linear algebra) , basis set , mulliken population analysis , density functional theory , convergence (economics) , chemistry , quantum mechanics , physics , statistical physics , computational chemistry , mathematics , geometry , economics , economic growth
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. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005