3-fenilfuran molekülünün yapısal, elektronik ve çizgisel olmayan optik özelliklerinin teorik incelenmesi

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Thesis Type: Postgraduate

Institution Of The Thesis: Gazi University, Fen Bilimleri Enstitüsü, FİZİK ANABİLİM DALI, Turkey

Approval Date: 2006

Thesis Language: Turkish

Student: ALİ DEMİR

Supervisor: MEHMET BAHAT

Open Archive Collection: AVESIS Open Access Collection

Abstract:

THEORETICAL INVESTIGATION OF STRUCTURAL, ELECTRONIC ANDNONLINEAR OPTICAL PROPERTIES OF 3-PHENYLFURAN MOLECULE(M. Sc. Thesis)Ali DEMİRGAZI UNIVERSITYINSTUTE OF SCIENCE AND TECHNOLOGYJanuary 2006ABSTRACTIn this study, the structural parameters, electronic and nonlinear opticalproperties (NLO) of 3-Phenylfuran were calculated by using Möller-Plesset(MP2) theory and Becke three parameter functional (B3LYP) hybrid approacheswithin the density functional theory (DFT). All of calculations calculated withthe 6-311G(2d,p) and 6-31G(d,p) basis sets for density functional theory and6-311+G(2d,p) basis set for Möller-Plesset theory and via the GAUSSIAN 98W.As a result MP2/6-311++G(2d,p) calculations predict larger bond lenghts thenboth B3LYP/6-311++G(2d,p) and B3LYP/6-31++G(d,p) calculations. Thedifferences between the bond lengths lie in the range 0,001-0,12 Ao. Also,nonlinear optical properties (NLO) such as static polarizability (α ), anisotropicpolarizability ( ∆α ) and static hyperpolarizabilities ( β ) are calculated as afunction of dihedral angle. We saw that density function theory products staticpolarizability, anisotropic polarizability and static hyperpolarizability largerthan Möller-Plesset theory. The biggest differences between the calculationscalculated with density functional theory and Möller-Plesset theory isHOMO-LUMO energy calculations. This difference is approximately 45 0 0 .Science Code : 202.1.008Key Words : 3-Phenylfuran molecule, B3LYP, MP2, Polarizability,HyperpolarizabilityPage Number : 62Adviser : Yrd. Doç. Dr. Mehmet BAHAT