Spectroscopic Properties and Computational Studies of Phosphosilicate-Doped Compounds Including (F, Cl, Br)
In this work, we added Cl, Br, and F atoms to the phosphate-silicate (PHS) molecule using the density functional theory (DFT) approach using a 6-31G basis set and the B3LYP level of theory.Numerous characteristics, including iphone 7 folie HOMO-LUMO, reduced density gradient (RDG), density of states (DOS), non-covalent interaction (NCI) theory, and