CH3LEC3结构化学.pptVIP

Construction of Molecular Orbitals Molecular Orbitals in Homo-Nuclear Diatomic Molecules Molecular Orbitals in Homo-Nuclear Diatomic Molecules Classification of Molecular Orbitals Symmetry in the Atomic Orbitals Coordination System in Diatomic Molecules Molecular Orbitals: Angular Wavefunctions Picture of Chemical Bonding Using Real Atomic Orbital Functions m is a Good Quantum Number …but Denoted with a Different Symbol l Symmetry in Molecular Orbitals Classification of MOs Symmetry of Inversion in MOs Energy Level Sequences for Long Bond Diatomic Molecules Energy Level Sequences for Short Bond Diatomic Molecules Experimental Evidence: Photo-electronic Spectra of N2 Explanation I Explanation I Explanation II Energy Level Correlation Diagram Energy Level Correlation Diagram Ground State Electron Configurations Neutral Molecules Ground State Electron Configurations Ions Properties of Homo-Nuclear Diatomic Molecules Properties of Homo-Nuclear Diatomic Molecules Comparison with Homo-Nuclear Diatomic Molecules Origin of Polarity 3.5 Heteronuclear Diatomic Molecules Case Study: HF Case Study: CO Energy Level Correlation Diagram Failure of the Simple Molecular Orbital Theory Assignments Exercises 10,11 补充： 对于OH 和 CH自由基，请运用分子轨道理论（从头计算方法）计算分子轨道各能级随键长改变的规律，并画出分子轨道能级相关图。对比两者结果，请说说你的看法。 Hetero-Nuclear Diatomic Molecules Symmetry in molecules and orbitals No “g” and “u” symmetry l is still a good quantum number Attention for Heteronuclear ? ? Inversion about the molecular center ? ? Rotation around z-axis Hetero- Nuclear Homo- Nuclear Symmetry Origin of polarity in heteronuclear diatomic molecules h h aA- aB aA aB E+= aA-h If aB ? aA E-= aB+h A B 0 ? k ? 1 E+ E- More contribution from B More contribution from A When forming chemical bond, AOs from more electronegative atoms (e.g. O, F, Cl, etc.) usually act as the lower energy orbital(ja), so that they have larger percent of composition in bonding orbitals. Since most of the anti-bonding orb