PHYSIC CHEMISTRY I (MOD. B)

Degree course: 
Corso di First cycle degree in Chemical Sciences and Technologies
Academic year when starting the degree: 
2013/2014
Year: 
2
Academic year in which the course will be held: 
2014/2015
Credits: 
6
Period: 
First Semester
Standard lectures hours: 
90
Requirements: 

Prerequisites:

Recommended background: general chemistry and elementary physics and calculus.

Assessment: 
Voto Finale

Teaching objectives and expected learning outcomes:

This course covers the fundamentals of quantum chemistry and atomic and molecular spectroscopy as they apply to chemistry. It is offered as a core Chemical Physics course for students of the second year specializing in chemistry. The course builds a background needed to understand the physical and chemical behavior of matter on the atomic scale. The developed concepts constitute a solid base for more advanced courses offered in the Laurea Magistrale.

Course program:

Introduction to the quantum theory. The blackbody radiation. The photoelectric effect. The Hydrogen atomic spectrum. Wavelike properties of matter. The Bohr theory. The Heisenberg uncertainty principle. The Schrödinger equation. Operators. Expectation values and superposition. Particle in a one-dimensional box. Particle in a three-dimensional box. Classical and quantum mechanical harmonic oscillator. Tunnel effect. The rigid rotor. Angular momentum. Postulates of quantum mechanics. Hydrogen-like atoms: Energy, eigenfunctions and probability densities; radial and angular functions. Zeeman effect. Electron spin and spin operators. Variational Theorem and perturbative method. The helium atom. Pauli exclusive principle. Many electron atoms. The periodic table and the Aufbau principle. Ionization energy and electron affinity. Atomic term symbols. Hund rules. Atomic spectra and selection rules. The Born-Oppenheimer approximation. Valence Bond method for the hydrogen molecule, hybrid orbitals and resonance. Molecular orbital theory. The hydrogen molecule ion: energy and molecular orbital description. LCAO-MO method and electronic configuration for homo- and ethero-nuclear diatomic molecules. Comparison between MO and VB. Hybrid Orbitals. Hückel Molecular Orbital Theory. Dipole moment. Introduction to symmetry. Symmetry elements and symmetry operations. The symmetry axis and the rotation operation. The reflection operation and the symmetry plane. The inversion operation and the center of symmetry. The improper axis. The point groups. Identification of point groups of molecules. Symmetry and dipole moment and optical activity. The character table. Introduction to spectroscopy. Einstein coefficients, selection rules, level population. The Schrödinger equation for the nuclear motion. Rotational spectra of diatomic molecules. Rotational spectra of polyatomic molecules. Raman spectroscopy for rotational motion. Vibrational spectra of diatomic molecules. Harmonic and Anharmonic potentials. Morse potential. Selection rules and overtones. Vibration-rotation spectra of diatomic molecules. Vibrational spectra of poly-atomic molecules. Raman vibrational spectroscopy. Electronic energy levels and selection rules. Electronic absorption spectra of diatomic molecules and the Franck-Condon principle. Beer-Lambert law. Determination of dissociation energy. Electronic spectra of poly-atomic molecule, the chromophores. Fluorescence and phosphorescence. Lasers. Photoelectron spectroscopy. Magnetic resonance spectroscopy. Nuclear spin angular momentum and nuclear magnetic moment. Energy levels in NMR and Larmor frequency. The NMR spectrometer. The shielding constants and the chemical shifts. Internuclear spin-spin coupling. How to read a NMR spectrum. Nuclear magnetic relaxation.

Type of didactic activities: Lectures

Texts and teaching materials:
R.J. Silbey, R.A. Alberty, M.G. Bawendi, Physical Chemistry. John Wiley & Sons, Inc. P. Atkins, J. De Paula, Physical Chemistry, Oxford University Press. D.A. McQuarrie, J.D. Simon, Physical Chemistry: A Molecular Approach. Univ. Science Books.

Verification of learning skills: Written final exam (5-6 exercises covering the entire program) and an oral exam. The students may have access to the oral exam if the written part is approved. The main object of the oral exam is to verify that the student is able to present clearly and rationally elementary subjects of theory.

Professors

CORONGIU GIORGINA