At the end of this course the student should be able to:
- Understand the quantum mechanical description of a particle’s translational, rotational and vibrational motions.
- Describe the electronic structure of hydrogenic atoms and many-electron atoms, and explain the energy spectrum of hydrogen.
- Demonstrate knowledge of basic concepts of the molecular orbital approximation, and the methods that can be used to describe the structures of diatomic and polyatomic molecules.
- Understand the origin of atomic and molecular spectra and discuss the selection rules governing such spectra.
- Apply molecular spectroscopy in research experiments to determine appropriate experimental methods that are most relevant to a specific problem.
At the end of the course the student will have further developed the following skills/competences:
- Ability to carry out mathematical calculations on simple quantum systems and comprehend basic quantum mechanical applications.
- Ability to determine the electronic structure of an atom according to the modern quantum theory and to interpret atomic spectra.
- Ability to analyze and interpret rotational and vibrational spectra of molecules and obtain information related to their physical properties and structure.
There are no prerequisite courses.
Principles and Applications of Quantum Mechanics. Historical development. Postulates of quantum mechanics. Principles of quantum mechanics. Theory of angular momentum. Heisenberg uncertainty principle. Particle in a box, harmonic oscillator, rigid rotator.
Atomic Structure and Atomic Spectra. The structure and spectra of hydrogenic atoms. The structures of many-electron atoms. The spectra of complex atoms. Term symbols and selection rules.
Molecular Structure. Molecular structure and chemical bonds. Approximation methods: variational method, Hartree-Fock method, valence bond theory, and perturbation theory.
Symmetry. The symmetry elements of objects. Symmetry operations. The symmetry classification of molecules. Introduction to the group theory.
Rotational Spectra of Molecules. Rotational constant, moment of inertia and rotational energy levels of diatomic molecules. Rotational transitions and selection rules. Rotational spectra of polyatomic molecules. Microwave spectroscopy. Rotational Raman spectra.
Vibrational Spectra of Molecules. The vibrations of diatomic molecules. Selection rules and infrared spectra of diatomic molecules. Anharmonicity. Vibration-rotation spectra. Vibrational Raman spectra. The vibrations of polyatomic molecules. Normal modes and symmetry. Infrared spectra and vibrational Raman spectra of polyatomic molecules. Applications of symmetry and group theory in spectroscopy.
- P.W. Atkins and J. de Paula, “Physical Chemistry”, 9th Edition, Oxford University Press, 2010.
- D.A. McQuarrie, J.D. Simon, “Physical Chemistry: A Molecular Approach”, D.A. McQuarrie, J.D. Simon, University Science Books, Sausalito, California, 1997.
- H. Kuhn, H.-D. Forsterling, D.H. Waldeck, “Principles of Physical Chemistry”, 2nd Edition, John Wiley & Sons, Inc., 2000.
Lectures using power-point presentations.
- Problem-solving by the students (10 sets of exercises and problems) (50% of the final mark).
- Written examination (50% of the final mark).