77986 - 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 esercises 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

Lecture notes and slides (projected) available online.

Teaching methods

Theory: lectures (16 h). Laboratory: practice exercises (20 h).

Assessment methods

Written exam based on laboratory reports.

Teaching tools

1) Lectures supported by projection of slides. Lecture notes
2) computational lab praticals

Office hours

See the website of Cristina Puzzarini