Квантово-химическое моделирование F+ центра в кристаллах оксидов Mg, Ca и Li

Abstract

Presented work is devoted to theoretical investigation of F+ centers in MgO, CaO, Li2O cubic crystals. We additionally focused on effect of hybrid functional exact exchange fraction on results reliability. Our study is based on ab-initio calculations performed in CRYSTAL09[1] package using Hartree-Fock (HF) approximation and density functional theory (B3LYP[2,3]). Results as to optical absorption of F+ center, surroundings relaxation and charge density distribution were obtained.