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A model molecule for P4O10-ZnO-CaO is constructed to build Calcium Zinc Phosphate Oxide glasses. Then the effect of alkalis Li; Na and K upon the model molecule is studied with ab initio Hartree-Fockat HF/3-21G** level of theory. The overall aim is to evaluate the electronic properties of both the model molecules and alkali substituted molecules. The calculated parameters, including highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO) bandgap energies; Total dipoledoi:10.33263/briac106.69066911 fatcat:56oh7jmwgvdolbykbkk37u6g24