Teaching GuideTerm
Faculty of Science
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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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