Abstract
Distributed multipole analysis DMA on the basis of periodic . Hartree)Fock PHF calculations, using the CRYSTAL code, is applied to five different all-siliceous zeolite models: chabazite, gmelinite, merlinoite, montesommaite, and RHO. Mulliken charges of the framework atoms were calculated with a pseudopotential ps-21G* basis set for silicon and a 6-21G* basis for oxygen. The charge values of the silicon atoms were approximated by a simple one-dimensional function with respect to the average Si—O distance within the respective SiO tetrahedra, whereas a two- 4 dimensional function with respect to the average Si—O distance and the Si—O—Si angle was used for the oxygen atoms. Both dependences were then utilized to evaluate the Mulliken atomic charges of 10 other frameworks with a larger number of atoms per unit cell. The validity of such application is confirmed by comparison with results obtained through direct PHF calculation for all-siliceous mordenite. Q 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 993)1001, 1998
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