91242 - COMPUTATIONAL SPECTROSCOPY

Learning outcomes

Knowledge of the theoretical and computational methods to understand and to predict spectroscopic phenomena.

Course contents

Two major themes will be addressed. The first one will concern the quantum-mechanical methods, the second one their application to molecular spectroscopy.

Theory. Part 1

- Review of fundamentals of quantum mechanics

- Introduction to quantum-mechanichal methods: Hartree-Fock. Basis set functions. Multiconfigurational methods. Perturbative methods. Coupled-cluster theory. Density functional theory. Pratical aspects for their applications.

Theory. Part 2.

- Potential energy surface: energy minima and force fields.

- Rotational spectroscopy: review of theory and computation of the corresponding spectroscopic paramenters. Accuracy of computations.

- Vibrational spectroscopy: review of theory and computation of the corresponding spectroscopic paramenters. Accuracy of computations.

Labotatory.

- Practice exercises for learning how to use the CFOUR and Gaussian programs packages.

- Rotational spectroscopy: prediction of rotational spectra of conformers and isotopologues. Accuracy provided by different levels of theory. Study of molecular complexes.

- Vibrational spectroscopy: prediction of rotational spectra of conformers and isotopologues. Accuracy provided by different levels of theory. Study of molecular complexes.

Readings/Bibliography

Slides (projected), notes on the laboratory exercises and literature articles made available on IOL

Teaching methods

The goal of the course is to learn how to apply computational methods to spectroscopy. In the first part of the course, theoretical bases of computational methods and spectroscopy will be addressed (making use of slides projection; 12-14 hours). The second part will be focused on the lab exercises (22-24 hours): the concepts learnt in the first part will be applied to carry out 5-6 different exercises, all in all covering all the contents described above.

Assessment methods

The final examination aims to ascertain the student's acquired skills, and consists of a written exam exclusively based on laboratory reports. All the results obtained during the lab practicals should be reported together with a critical discussion based on the comparison with the available literature (provided before the lab exercises). A reference to the quantum-chemical methods employed is also expected.

Teaching tools

1) Lectures supported by projection of slides and literature papers.
2) computational lab praticals (notes will be provided).

Office hours

See the website of Cristina Puzzarini