Abstract
In this paper we present an ab initio periodic Hartree−Fock study of the electronic structure zeolite NaCaA. A model system of composition Ca8Na8Si24Al24O96 is produced, with F4̄3c symmetry and strict alternate ordering of silicon and aluminum. The positions of the Na and Ca cations were optimized using the RHF/STO-3G level of theory. Properties of the crystal, such as the partial charges and bond populations, the electrostatic potential, and the electric field within the zeolite cage, were calculated at the more accurate RHF/6-21G* level of theory. Results indicate that the cations are situated slightly above the 6-ring units, in agreement with recent experimental X-ray crystallographic studies. The calculated RHF/6-21G* field of the zeolite is negligible in the center of both the α- and β-cage, but rises quickly close to the cation centers.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
