Computational Spectroscopy

Scuola Normale Superiore
LEVEL
PhD
TYPE
Course
MODES
-
LANGUAGE
-
ECTS
90
PERIOD
14/01/2022 to 30/05/2022

Course Description

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.

Subject area

Chemistry Materials
Physics

Educational-info

Competences

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.

Prerequisites

at least a Bachelor. Fundamentals of mathematics and quantum-mechanics.

Duration

60h

Day of the weeks

Tuesday morning,Wednesday morning

ECTS

90

Validation mode

Oral Examination,Written report

Maximum number of students

10

Organizer

Partner

Scuola Normale Superiore

Faculty

Scuola Normale Superiore

Department

Classe di Scienze

Contact or registration links