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 Grao en Química Subjects Physical Chemistry 1 Contents
 Topic Sub-topic QUANTUM CHEMISTRY 1. Postulates of quantum mechanics - Postulate 1: the state of a quantum-mechanical system is completely specified by its wave function. - Postulate 2: quantum-mechanical operators represent classical mechanical variables. - Postulate 3: eigenvalue equation. - Postulate 4: average value. - Postulate 5: time-dependent Schrödinger equation. 2. Translational motion: a particle in a box. - A particle in a one-dimensional box: wave functions and energy levels. - A particle in two and more dimensions:separation of variables and degeneracy. 3. Vibrational motion: the harmonic oscillator. - Quantum mechanical model: wave functions and energy levels. - The harmonic oscillator as a model for a vibrating diatomic molecule. - Anharmonicity. 4. Rotational motion: rigid rotator. - Motion of a particle in a ring. - Wave functions. Spherical harmonics. - Rotational energy: energy levels. - The quantization of angular momentum. 5. Hydrogenic atoms. - Formulation of the Schrödinger equation. - Atomic orbitals and their energies. - The radial probability distribution function. - The lineal combination of degenerate wavefunctions. - Zeeman effect. 6. Aproximation methods. - Perturbation theory. - Variational method. - Lineal variational trial functions: secular determinant. 7. Many-electron atoms. - Helium atom. - Spin angular moment. - Pauli exclusion principle. - Periodic Table. 8. Atomic spectroscopy. - Electron configuration of atoms. - Total orbital angular moment: Russell-Saunders coupling and jj coupling. - Term symbols. Hund´s rules. Selection rules. 9. The chemical bond: the hydrogen molecule-ion. - The Born-Oppenheimer approximation. - Molecular orbital theory and valence-bond theory. - Molecular orbital treatment of hydrogen molecule-ion. 10. Diatomic molecules. - General considerations for bond formation. - Homonuclear diatomic molecules. - Heteronuclear diatomic molecules. Polar bonds and electronegativity. 11. Conjugated and aromatic molecules. - Semi-empirical methods. - Pi-electron approximation. - Free electron molecular orbital theory. - The Hückel approximation. STATISTICAL THERMODYNAMICS 12. Foundations of statistical thermodynamics. - Fundamentals of statistical mechanics. - Basis of statistical thermodynamics. - Statistical thermodynamics of ideal gases. - Statistical interpretation of the thermodynamic properties of solids.
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