I – Quantum Mechanics treatment of Atoms and Molecules
- The dawn of Quantum Mechanics: Postulates of Quantum Mechanics. Wave functions and operators. Schroedinger equation and application to simple systems. Particle in a monodimensional and threedimensional box. Tunneling effect. Harmonic and anharmonic oscillators. Rigid rotator.
- The hydrogen atom. Helium atom and multielectron atoms. Approximate methods to solve Schroedinger equation: Basics of perturbation methods, variational methods. The orbital approximation. The Hartree-Fock self-consistent field. Correlation energy and the theory of the independent electrons (complex atoms). The Pauli principle and the “Aufbau” methods.
- Chemical bond and bioatomic molecules. The Born-Oppenheimer approximation. The molecular orbital method and its application to the H2+ molecule. Overlap, Coulombian and exchange integrals: their role in the stability of chemical bonds. Bonding and antibonding molecular orbitals. Multielectron diatomic molecules. Electronic structure in the MO framework. σ e π – orbitals. “Aufbau” method applied to molecular orbitals – Electronic configuration and properties of homonuclear diatomic molecules.
- Poliatomic molecules. Huckel approximation for simple hydrocarbon molecules(ethylene, butadiene, Cyclobutadiene and benzene). Energy of delocalization. Calculation of charge distributions for a π system - Bonding order - Relationship between bond order and bond length - Hückel method for compounds containing heteroatoms - Experimental evidence for the existence of molecular orbitals.
- Introduction to the electronic structure of solids.
II- Radiation-matter interaction and molecular spectroscopy.
Basic principles of Molecular Spectroscopy.
Radiation-Matter interaction – Time-dependent Schroedinger equation – Theory of the time–dependent perturbation. Selection rles for radiation-induced transitions – State population and Boltzmann population – Conventional and non-conventional spetroscopies - Born-Oppenheimer approximation in Spectroscopy – Diatomic molecules: separation of vibrational and rotational modes.
- Rotational spectroscopy – Rotational energetic levels and rotational spectra of diatomic molecules – Classification of rotational features of polyatomic molecules.
- Vibrational spectroscopy – Vibrational spectra of diatomic molecules and selection rules (harmonic oscillator) – Application of the Harmonic oscillator model – Normal modes of a polyatomicsystem and related vibrational spectra – Vibro-rotational spectra of di-and three-atomic molecules.
- Electronic spectroscopy – Electronic transitions in diatomic and polyatomic molecules - Selection rules – Franck-Condon Principle and vibronic transitions – UV-Vis spectroscopy in adsorption mode – Photoelectron spectroscopy – Photoelectron spectra of CO and VI group element hydrides – Photoelectron spectra of substituted benzenes.
- Excited electronic states – Photophysical processes – Einstein coefficients, spontaneous and stimulated emission – Fluorescence spectroscopy – Introduction to laser physics and laser spectroscopy – Introduction to photochemical processes.
III– Chemical kinetics
- Rate of chemical reactions – Simple kinetics and related kinetical constants – Integration of simple kinetical equations – Temperature-dependence of the reaction rate – Reaction mechanisms – Elementary reactions – Consecutive and parallel reactions – The principle of the detailed balance – Steady state approximation – Complex reactions – Enzymatic reactions – Oscillatory reactions.
- Reaction dynamics – Collision theory: collisional cross-section, energetic of the collisions and steric factors – Transition state theory – Experimental methods to study molecular collisions – Angular and velocity distribution of the reaction products in gas phase – Reflection and stripping mechanisms and complex formation model – Reactivity and potential energy surfaces – Ultrafast reactions: femtochemistry processes.