Guia docente 2014_15 Facultade de Química

Contents

Topic	Sub-topic
Electronic Structure of Diatomic Molecules.	- The Born-Oppenheimer Approximation. - The Hydrogen Molecule-ion. OM Method. - The Hydrogen Molecule. OM and Valence Bond Methods. - OM Method for Homonuclear and Heteronuclear Diatomic Molecules. - The Hartree-Fock Method. Basis Sets.
Electronic Structure of Polyatomic Molecules.	- OM Method in Polyatomic Molecules. - Semiempirical Methods. The Hückel Method. - Calculation of Molecular Properties - Other Methods in Computational Chemistry.
Introduction to Molecular Spectroscopy	- Matter-Radiation Interaction. A General Approach. - Transition Dipole Moment. Selection Rules. - Intensity and Position of the Spectral Transitions..
Rotational Spectroscopy.	- Pure Rotational Spectra of Diatomic Molecules.Rigid Rotor Model and and Elastic Rotor Model. - Pure Rotational Spectra of Polyiatomic Molecules.
Vibrational Spectroscopy.	- Vibration Spectra of Diatomic Molecules. Harmonic Oscillator Model and Anharmonic Oscillator Model. - Vibration-Rotation Spectra of Diatomic Molecules. - Vibration-Rotation Spectra of Polyatomic Molecules. - Raman Spectroscopy.
Electronic Spectroscopy.	- Electronic Spectra of Diatomic Molecules. - Vibrational Structure. The Franck-Condon Principle. - Fine Rotational Structure. - Electronic Spectra of Polyatomic Molecules.
Magnetic Resonance Spectroscopy.	- Introduction to Nuclear Magnetic Resonance. - Chemical Shift. - Spin-Spin Interaction. Coupling Constant. - Electronic Spin Resonance Spectroscopy.
Practices of Chemical Thermodynamicas (six sessions)	- Experimental determinatión of equilibrium constants using spectrophotometric and potentiometric methods. - Experimental determination of enthalpies of combustion, solution, neutralization, fusion or vaporization. - Colligative Properties. - Experimental determination of activity coefficients using potentiometric methods.
Practices of Quantum Chemistry and Spectroscopy (seven sessions).	- Theoretical study of the molecular structure of H2 and H2+ molecules. - Theoretical study of the molecular structure of other diatomic molecules. - Conformational isomerism and internal rotation in n-butane. - Prediction, theoretical interpretation and resolution of the vibration-rotation spectrum for HCl. - Electronic Spectroscopy: Spectrum of I2 in gas phase.