Projects per year
Abstract
Distributed multipole analysis on the basis of periodic HartreeFock (PHF) calculations, using the CRYSTAL code, is applied to 12 allsiliceous zeolite models, plus one Hform type. A simple approximation of the dependence of the Mullikentype charge of the framework oxygens, calculated with two Gaussian basis sets, is found with respect to the average SiO distance and SiOSi angle. These results allow the estimation of the oxygen charges within zeolites with larger elementary unit cells which are still hardly tractable with the presently available computing facilities. The validity of such an estimation for the oxygens of silicalite is shown by comparison with results of direct PHF calculations.
Original language  English 

Pages (fromto)  169177 
Number of pages  9 
Journal  Chemical Physics Letters 
Volume  287 
Issue number  12 
Publication status  Published  24 Apr 1998 
Fingerprint Dive into the research topics of 'Approximation of the Mullikentype charges for the oxygen atoms of allsiliceous zeolites'. Together they form a unique fingerprint.
Projects
 3 Finished

Distributed multipole analyses of zeolite and aluminophosphate frameworks calculated with a periodic HartreeFock Scheme
LEHERTE, L., Vercauteren, D. & Larin, A.
1/08/97 → 31/12/04
Project: Research

Study of the adsorption of diatomic molecules within zeolite A and Y type frameworks
LEHERTE, L., Vercauteren, D. & Larin, A.
1/08/96 → 31/12/04
Project: Research

PAI: Sciences of Interfacial and Mesoscopic Structures PAIP3/49
Lucas, A., B.NAGY, J., Caudano, Y., CECCHET, F., DELHALLE, J., FONSECA, A., GHIJSEN, J., HANSENNE, C., Henrard, L., Lambin, P., Larin, A., LEHERTE, L., Marenne, I., Mayer, A., MEKHALIF, Z., MOREAU, F., Peremans, A., Pireaux, J., SCHIEVEKAMP, I., Silien, C., SIMONIS, P., THIRY, P., Vercauteren, D. & VIGNERON, J.
1/01/92 → 31/12/96
Project: Research