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

Year 2023, , 77 - 82, 21.06.2023

Hanifi Kebiroglu

https://doi.org/10.54565/jphcfum.1289545

Cited By: 1

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 (HF) technique with the STO-3G basic set, the HOMO-LUMO energy range, and the electrophilic and nucleophilic regions with Frontier Molecular Orbital Analysis (FMO)que with the STO-3G basic set, the HOMO-LUMO energy range, and the electrophilic and nucleophilic regions with Frontier Molecular Orbital Analysis (FMO). The Fourier transform infrared (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 (DOS) were calculated. The charge distribution and molecular electrostatic potential (MEP) of a molecular system were identified.

Keywords

HF, HOMO, LUMO, DOS, Ca-Phosphosilicate

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