Teaching GuideTerm Faculty of Science |
Grao en Química |
Subjects |
Physical Chemistry 1 |
Contents |
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Identifying Data | 2017/18 | |||||||||||||
Subject | Physical Chemistry 1 | Code | 610G01016 | |||||||||||
Study programme |
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Descriptors | Cycle | Period | Year | Type | Credits | |||||||||
Graduate | 1st four-month period |
Second | Obligatoria | 6 | ||||||||||
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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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