Guia docente 2016_17 Facultade de Química

Contents

Topic	Sub-topic
Introduction to group symmetry theory in chemistry	- Symmetry elements and operations. - Symmetry point groups. - Matrix representations. - Irrdeducible Representations. Character tables. - Chemical applications.
Qualitative spects of molecular electronic structure.	- Born-Oppenheimer approximation. - The H2+ molecule. - The MO method for homonucler and heteronuclear diatomic molecules. - The MO method in polyatomic molecules. - The VB method.
Quantitative treatments for the study of the molecular electronic structure.	- Hartree-Fock method. - post-Hartree-Fock methods. - Semiempirical methods. - Calculation of molecular properties
Introduction to Molecular Spectroscopy.	- Radiation-matter interaction: General approach. - Transition dipole moment integral. Selection rules. - Intensity and position of the spectral transitions. - Instrumentation.
Rotational spectroscopy.	- Pure rotation spectra of diatomic molecules. Rigid and elastic rotor models. - Pure rotation spectra of polyatomic molecules. - Pure rotation Raman spectra. - Instrumentation and applications.
Spectroscopy of Vibration-rotation.	- Vibration-rotation spectra of diatomic molecules. Harmonic and anharmonic oscillator models with rotation depending on vibration. - Vibration-rotation spectra of polyatomic molecules. - Vibration-rotation Raman spectroscopy. - Instrumentation and applications.
Electronic spectroscopy.	- Molecular Electronic states. - Vibration-rotation structure: Franck-Condon principle - Chromophore and auxochrome Groups. - Electronic deactivation Processes. - Instrumentation and applications. - Lasers. - Photoelectron Spectroscopy and related techniques.
Spectroscopies of Resonance.	- Introduction to the magnetic resonance. - Chemical shift. - Spin-spin interaction. Coupling Constant. - Electronic spin resonance Spectroscopy.
Practices of Chemical Thermodynamics (six sessions)	- Experimental determination of chemical equilibrium constants employing spectroscopic or potentiometric techniques. - Experimental determination of combustion, dissolution, neutralisation, fusion or vaporisation enthalpies. - Colligative Properties. - Experimental determination of activity coefficients employing potentiometric techniques.
Practices of Quantum Chemistry and Spectroscopy (seven sessions).	- Computational study of the electronic structure of different molecules - Computational Study of conformational isomery. - Computational study of simple chemical processes. - Prediction, theoretical interpretation and resolution of the vibration-rotation spectrum of HCl in gas phase. - Electronic spectroscopy: Spectrum of the I2 molecule in gas phase.