QUANTUM MECHANICAL STUDY OF SOME LASER COLOR CENTERS AND ADSORPTIVITY AT METAL OXIDE SURFACES

Abstract

This Thesis presents a quantum mechanical study of some F laser centers in metal oxides SrO and CaO, Ab initio molecular electronic structure calculations have been carried out to examine (i) F laser activity (ii) relaxed excited state orientational destruction ofF (iii) Glanser-Tompkins relation • (iv) exciton (energy) transfer (v) the adsorptivity ofthhalogens (F, Cl and Br) at the defect free and defect containing surfaces. Ionic clusters of variable sizes were embedded in simulated coulumb fields that closely approximate the Madelung fields of the host surfaces, and commonly used methods (CIS and OFT) have been employed in the calculations. The Thesis consists of three chapters scheduled as follow: • Chapter 1: Presents a literature survey, short accounts on color center lasers and the theoretical methods employed in the calculations, namely, configuration interaction ( CI-singles), and the density function theory (OFT).