91242 - COMPUTATIONAL SPECTROSCOPY

Anno Accademico 2020/2021

  • Docente: Cristina Puzzarini
  • Crediti formativi: 6
  • SSD: CHIM/02
  • Lingua di insegnamento: Italiano
  • Modalità didattica: Convenzionale - Lezioni in presenza
  • Campus: Bologna
  • Corso: Laurea Magistrale in Photochemistry and molecular materials (cod. 9074)

Conoscenze e abilità da conseguire

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

Contenuti

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.

Testi/Bibliografia

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

Metodi didattici

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.

Modalità di verifica e valutazione dell'apprendimento

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.

 

 

Strumenti a supporto della didattica

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

Orario di ricevimento

Consulta il sito web di Cristina Puzzarini