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Aluminosilicates calculated geometry

Atomic multipole moments (MMs) are calculated for three LiABW, NaNAT, and BaEDI aluminosilicates with the periodic Hartree-Fock CRYSTAL95 code. The positions of the cations with and without included water molecules were optimised. Approximate functions for the MMs which can be used for further calculations of the electrostatic potential in an arbitrary zeolite are proposed in terms of the charges and geometry of their neighbour atoms. [Pg.263]

See other pages where Aluminosilicates calculated geometry is mentioned: [Pg.18]    [Pg.137]    [Pg.2351]    [Pg.106]    [Pg.357]    [Pg.452]    [Pg.169]    [Pg.170]    [Pg.173]    [Pg.596]    [Pg.120]    [Pg.121]    [Pg.128]    [Pg.142]   
See also in sourсe #XX -- [ Pg.3 , Pg.6 , Pg.16 , Pg.172 ]



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Aluminosilicate

Geometries, calculated

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