Thesis Type: Postgraduate
Institution Of The Thesis: Gazi University, Fen Bilimleri Enstitüsü, FİZİK ANABİLİM DALI, Turkey
Approval Date: 2012
Thesis Language: Turkish
Student: Rukiye Canan Sungur
Supervisor: MEHMET BAHAT
Open Archive Collection: AVESIS Open Access Collection
Abstract:In this study, electronic and nonlinear optical (NLO) properties of phenyl borazine and diborazine molecules calculated by using Becke three parameters energy functional B3LYP hybrid approach within density functional theory. All calculations have been performed using 6-311++g(d,p) basis set. Geometry optimization of molecules have been performed and at the optimized geometry their electronical energies, dipol moments, molecular orbital energy differences (HOMO-LUMO), static polarizabilities, anisotropic polarizabilities and static hyperpolarizabilities have been calculated. The calculations were performed via the GAUSSIAN03W.