Abstract
The CNDO/2 method was applied in the study of the electronic structure of zeolite HY using models employing (HO) 3Si.OH.Al(OH) 3 and (HO) 3Si.O.Al(OH) − 3 clusters for various types of skeletal oxygens. It has been shown that the OH groups on the O 1 and O 3 types of oxygen are the energetically most favourable ones of all studied groups. The calculated vibration of the O 1H group lies at a higher frequency than the O 3H group, even though their values are somewhat higher than their difference is smaller than experimental data.
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.
