Density functional theory analysis of Raman frequency modes of monoclinic zirconium oxide using Gaussian basis sets and isotopic substitution.

摘要: Geometry and vibration properties for monoclinic zirconium oxide were studied using Gaussian basis sets LDA, GGA, B3LYP functionals. Bond angles, bond lengths, lattice parameters, Raman frequencies calculated compared to experimental values. angles lengths found agree within standard deviations. The gave the best performance of all three functionals with a percent error 1.35% parameters while average difference between frequency values was −3 cm−1. functional then used assign atomic vibrations causing each mode isotopic substitution 93.40Zr 91.22Zr 18.00O 16.00O. This resulted in seven modes assigned Zr atom, ten O one being mixture both.