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

Health and safety training for activities carried out in computer laboratories and similar settings

Considering the types of activities involved and the teaching methods adopted, participation in this training activity requires all students—including incoming international students, such as Erasmus students—to complete the General Training Course (Module 1) and the Low-Risk Training Course (Module 2) via E-Learning, available on the following webpage:

https://site.unibo.it/tutela-promozione-salute-sicurezza/en/training/students-general-and-specific-training

Assessment methods

Written examination. The student will be asked to answer a number of open questions, generally six.

The use of artificial intelligence (AI) is prohibited in all forms of assessment. Any use of AI constitutes a violation of academic integrity.

Students with learning disorders and\or temporary or permanent disabilities: please, contact the office responsible (https://site.unibo.it/studenti-con-disabilita-e-dsa/en/for-students ) as soon as possible so that they can propose acceptable adjustments. The request for adaptation must be submitted in advance (15 days before the exam date) to the lecturer, who will assess the appropriateness of the adjustments, taking into account the teaching objectives.

Teaching tools

PC, videoprojector, platform "virtuale"

Links to further information

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

Office hours

See the website of Fabrizia Negri