Investigation of Electronic and Spectroscopic Properties of Phosphosilicate Glass Molecule (BioGlass 45S5) and Ti-BioGlass 45S5 by Quantum Programming

In this study, when a Ti atom is added to Phosphosilicate (BioGlass 45S5), its characterization is investigated using quantum chemical calculations. The ground-state molecular geometry and Ti-bonded molecule of the Phosphosilicate were optimized using the STO-3G base-set HF method. Natural bond traj...

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Bibliographic Details

Published in:	Journal of Chemistry Letters
Main Authors:	Rebaz Obaid Kareem, Hanifi Kebiroglu, Othman Hamad
Format:	Article
Language:	English
Published:	Iranian Chemical Science and Technologies Association 2024-02-01
Subjects:	phosphosilicate homo-lumo dos ftir uv-spectra
Online Access:	https://www.jchemlett.com/article_186679_1f8b2419e8a9418a2bbc696f2ad4675d.pdf