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Computational Spectroscopy


Thursday, 14 January 2021 to Sunday, 30 May 2021
Total hours: 60
Hours of lectures: 60

Examination procedure

  • Report or seminar
  • oral exam


Fundamentals of mathematics and quantum-mechanics.


The course aims at providing the theoretical fundamentals of computational methods for modeling and understanding spectroscopic properties; it also aims at giving some basic knowledge of rotational-vibrazional spectra.

Rotational and vibrational spectroscopy. Classical and quantum mechanical nuclear Hamiltonian. Expansion of ro-vibrational Hamiltonian. Second order vibrational perturbation theory (VPT2). Perturbative effects: Fermi and Coriolis interactions. Methods for treating resonances: DVTP2, GVPT2, DCPT2, HDCPT2. Rotational-vibrational spectra of linear-, symmetric-, spherical- and asymmetric- top molecules. Composite methods for accurate structural and spectroscopic properties. Electronic spectroscopy and potential energy surfaces in electronic excited states. Instrumetation for high-resolution spectroscopy. 

Educational Goals

The course aims at deepening the knowledge on molecular spectroscopy, providing advanced notions on the rotational and vibrational spectroscopic properties of molecules in the gas phase and illustrating state-of-the-art theoretical-computational methods for the simulation of the vibrational and rotational spectra of small and medium-sized molecules.

Bibliographical references

- D. Papoušek, M. R. Aliev, Molecular Vibrational/RotationalSpetra, Elesevier, Amsterdam (1982).

-M. R. Aliev, J. K. G. Watson, in MolecularSpectroscopy: ModernResearch, Vol. III, ed. K. NarahariRao, Academic Press, pp. 2 – 67 (1985).

-I. M. Mills, in MolecularSpectroscopy: ModernResearch, eds. K. NarahariRao, C. WeldonMathews, Academic Press, pp.115 – 140.

-G. Duxbury, InfraredVibration-RotationSpectroscopy, John Wiley & Sons, Chichester (2000).