Learning objectives
Application of key concepts of quantum mechanics and their use in spectroscopy. Familiarization with some spectroscopic techniques (UVVis absorption and emission, Fourier-transform infrared spectroscopy, Raman spectroscopy). Interpretation of spectroscopic data and their use for deriving molecular parameters.
Prerequisites
Mathematics and Physics of the first two years, in addition to General and Inorganic Chemistry and Organic Chemistry.
Course unit content
Introduction to the Fourier Transform (FT). Michelson interferometer. FT-IR spectrometer. Raman spectrometer. UV-Vis spectrometer.
Model of the particle in a box of potential, and its application to the interpretation of the electronic spectra of pi-conjugated organic molecules (organic dyes).
Vibrorotational spectra of biatomic molecules and derivation of microscopic parameters.
Group theory: definition of group, symmetry groups, symmetry elements, reducible and irreducibles representations. Reduction of representations. Connection with quantum-mechanics: evaluations of integrals and construction of symmetry adapted functions.
Basic elements of molecular optical spectroscopy. Born-Oppenheimer approximation. Vibrational spectroscopy: definition of the normal modes and of their symmetry (with examples). Selection rules for the IR spectrosocpy. Raman spectroscopy and its selection rules. Electronic spectroscocopy: Franck-Condon principle and selection rules. Vibronic structure in absorption and emission.
Semiempirical methods for the calculation of the electronic structure of the molecules. Huckel method: approximations, solution of the problem and calculation of atomic charges, bond orders, dipole moments. 4n+2 rule. Use of the symmetry.
Full programme
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Bibliography
P. W. Atkins, Molecular Quantum Mechanics, Oxford University Press. F. A. Cotton, La Teoria dei gruppi in Chimica, Tamburini Ed. 1975 D. P. Shoemaker, C. W. Garland, J. P. Nibler, Experiments in Physical Chemistry, McGraw-Hill 1996
Teaching methods
One series of lessons devoted to the explanation of the theory related to the experiments. The students will performs a series of experiments under the guidance of the teacher, and will prepare a written report on the interpretation of the experiments.
Assessment methods and criteria
The report on the experiments and an oral examination together with the parallel course of Chimica Fiisca II (one exam).
Other information
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2030 agenda goals for sustainable development
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