Investigation of Electronic and Spectroscopic Properties of Ca-Phosphosilicate molecule by Quantum Programming

Authors : Hanifi KEBİROGLU

Pages : 77-82

Doi:10.54565/jphcfum.1289545

View : 37 | Download : 34

Publication Date : 2023-06-21

Article Type : Research Paper

Abstract :Computational chemistry methods were used to explore the molecular and atomic characteristics of the Ca-Phosphosilicate molecule, known as BioGlass. In this spectroscopic investigation, the active portions of the molecule were calculated using the Hartree-Fock insert ignore into journalissuearticles values(HF); technique with the STO-3G basic set, the HOMO-LUMO energy range, and the electrophilic and nucleophilic regions with Frontier Molecular Orbital Analysis insert ignore into journalissuearticles values(FMO);que with the STO-3G basic set, the HOMO-LUMO energy range, and the electrophilic and nucleophilic regions with Frontier Molecular Orbital Analysis insert ignore into journalissuearticles values(FMO);. The Fourier transform infrared insert ignore into journalissuearticles values(FTIR); spectroscopic technique was used to compute IR and FT-Raman. The structure of the molecules was established using nuclear magnetic resonance spectra. UV spectroscopy was used to establish the structure\`s region. The transition rates of density of state insert ignore into journalissuearticles values(DOS); were calculated. The charge distribution and molecular electrostatic potential insert ignore into journalissuearticles values(MEP); of a molecular system were identified.
Keywords : HF, HOMO, LUMO, DOS, Ca Phosphosilicate