Overlap integralinin moleküler orbital enerji hesaplamalarına etkisi
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2003
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İnönü Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
ÖZET Yüksek Lisans Tezi OVERLAP İNTEGRALİNİN MOLEKÜLER ORBİTAL ENERJİ HESAPLAMALARINA ETKİSİ Eylem Başaran BARIŞKANER İnönü Üniversitesi Fen Bilimleri Enstitüsü Fizik Anabilim Dalı 52+vii 2003 Danışman: Yrd.Doç. Dr. Hüseyin GENCER Bu çalışmada, overlap integralinin molekül er orbital enerji hesaplamaları üzerindeki etkisi incelenmiştir. İlk bölümde, kimyasal bağlanmada temel oluşturan iki yöntem olan değerlik bağ yöntemi ve moleküler orbital teori incelenmiştir. İkinci bölümde, moleküler orbital teoriye göre, moleküler orbitallerin nasıl oluştuğu, kaç tür overlap olduğu örneklerle belirtilmiştir. Üçüncü bölümde, moleküler orbital teorinin matematiksel olarak nasıl ifade edildiği, moleküler orbitallerin enerjilerinin nasıl hesaplandığı açıklanmıştır. Bu hesaplamalarda ortaya çıkan overlap integralinin enerji hesaplamalarındaki önemi vurgulanmıştır. Son bölümde, aynı tip ve farklı tip atomlardan oluşan basit moleküllerde, S-0 ve S=O için orbital enerjileri hesaplanarak, sonuçlar tartışılmıştır. ANAHTAR KELİMELER: Overlap, Moleküler Orbital Teori, Değerlik Bağ Yöntemi Varyasyon, Pertürbasyon, Hückel Moleküler Orbital Teori, LCAO.
ABSTRACT MS.c. Thesis The Effect of the Overlap Integral on the Molecular Orbital Energy Calculations Eylem Başaran BARIŞKANER Inonu University Graduate School of Natural and Applied Sciences Department of Physics 52+vii 2003 Supervisor: Yrd. Doç. Dr. Hüseyin GENCER In this study, the effect of the overlap integral on the molecular orbital energy calculations was investigated. In the first chapter, the valance bond method and the molecular orbital theory which are based on chemical bonding, were investigated. In the second chapter, according to the molecular orbital theory, how molecular orbitals were formed and how many kinds of overlap existed were made clear through examples. In the third chapter, the molecular orbital theory were how mathematically expressed and the energy of molecular orbitals were how calculated, was explained. The importance of overlap integral, revealed in this calculations, was stressed. In the last chapter, the energy of basic molecules composed of same and different type of atoms were calculated and discussed for S=0 and S^O KEYWORDS: Overlap, Molecular Orbital Theory, Valance Bond Method, Variation, Perturbation, Hückel Molecular Orbital Theory, LCAO.
ABSTRACT MS.c. Thesis The Effect of the Overlap Integral on the Molecular Orbital Energy Calculations Eylem Başaran BARIŞKANER Inonu University Graduate School of Natural and Applied Sciences Department of Physics 52+vii 2003 Supervisor: Yrd. Doç. Dr. Hüseyin GENCER In this study, the effect of the overlap integral on the molecular orbital energy calculations was investigated. In the first chapter, the valance bond method and the molecular orbital theory which are based on chemical bonding, were investigated. In the second chapter, according to the molecular orbital theory, how molecular orbitals were formed and how many kinds of overlap existed were made clear through examples. In the third chapter, the molecular orbital theory were how mathematically expressed and the energy of molecular orbitals were how calculated, was explained. The importance of overlap integral, revealed in this calculations, was stressed. In the last chapter, the energy of basic molecules composed of same and different type of atoms were calculated and discussed for S=0 and S^O KEYWORDS: Overlap, Molecular Orbital Theory, Valance Bond Method, Variation, Perturbation, Hückel Molecular Orbital Theory, LCAO.
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BAŞARAN BARIŞKANER, E.(2003). Overlap integralinin moleküler orbital enerji hesaplamalarına etkisi, İnönü Üniversitesi / Fen Bilimleri Enstitüsü / Fizik Ana Bilim Dalı.
