66929 - Properties of Molecules and Aggregates

Learning outcomes

At the end of the scheduled lectures the student knows the physical principles that govern the chemical bond formation and strength, the electronic and vibrational properties of polyatomic molecules and the intermolecular interactions. The student is familiar with the practical use of simple effective Hamiltonians, with the concept of molecular orbitals and molecular vibrations. He acquires competences in the ability to correlate electronic structure with molecular properties.

Course contents

Structure of simple polyatomic molecules. Molecules with pi electron systems: polyenes, aromatic systems, polyacenes. Effective Hamiltonians, and in particular the Hückel molecular orbital model. Excited electronic states with different spin multiplicity. The Configuration Interaction method. Absorption and emission of light: fluorescence, phosophorescence, oscillator strength. Franck Condon factors and vibronic structure.

Readings/Bibliography

Lecture notes are available to students; in addition the following books are suggested:

P. Aktins, R. Friedman, "Molecular quantum mechanics", Oxford University Press; 2005.

J. P. Lowe, K. A. Peterson, “Quantum Chemistry”, Academic Press, 2006;

D. C. Harris, M. D. Bertolucci, “Symmetry and Spectroscopy”, Dover, 1989;

D.A. McQuarry and J.D. Simon, Physical Chemistry: a molecular approach, University Science, Books, 1997.

Teaching methods

Frontal lectures, exercices, computational laboratory sessions

Assessment methods

Written examination. The student will be asked to answer a number of questions and to solve some practical exercise.

Teaching tools

PC, videoprojector

Links to further information

https://site.unibo.it/modeling-functional-molecular-materials/en

Office hours

See the website of Fabrizia Negri

See the website of Daniele Fazzi