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Course description:
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The postulates of quantum mechanics: wave function, operators, the Schrődinger equation, measurements in the microworld, the Heisenberg uncertainty principle. One-dimensional sytems: free particle, square potential well, harmonic oscillator. Quantum particle in three dimensions, angular-momentum operators. The solutions of the Schrődinger equation for the rigid rotor and the hydrogen-like ion, atomic orbitals.The H2+ ion, separation of the nuclear and electronic motions (the Born-Oppenheimer approximation). Molecular orbitals (bonding and ant-bonding), the covalent-bond formation. The postulates of quantum mechanics (cont.): electronic spin, many-electron systems and the Pauli principle. The quantum statistics (for bosons and fermions). Atoms and molecules as many-electron systems, one-electron approximation: atomic-orbital and molecular-orbital theory. Spinorbitals, determinantal wave function. The Hartree-Fock method. Atomic-structure theory: electronic configurations, the Hund rules, atomic terms. The Mendeleev periodic table of elements. The molecular electronic-structure theory in the LCAO MO approximation. Molecular orbitals, canonical and localized, their approximate construction in terms of hybridized atomic orbitals. The electronic-energy hypersurface, the molecular geometry and its determination. Normal modes of vibrations. Rotations of the rigid molecule. The rotational, vibrational, and electronic energy of a molecule. Pi-electron molecules, the Hűckel model and its applications. The Woodward-Hoffmann rules. The found-ations of molecular spectroscopy: transitions induced by electro-magnetic waves (photon absprption and emission). The orbital model of electronic excitations. Transition intensities and selection rules. Intermolecular interactions.
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