
Course unit
PHYSICAL CHEMISTRY 2
SC01101276, A.A. 2015/16
Information concerning the students who enrolled in A.Y. 2013/14
ECTS: details
Type 
ScientificDisciplinary Sector 
Credits allocated 
Core courses 
CHIM/02 
Physical Chemistry 
8.0 
Course unit organization
Period 
First semester 
Year 
3rd Year 
Teaching method 
frontal 
Type of hours 
Credits 
Teaching hours 
Hours of Individual study 
Shifts 
Practice 
1.0 
10 
15.0 
No turn 
Lecture 
7.0 
56 
119.0 
No turn 
Examination board
Examination board not defined
Prerequisites:

It is suggested to have passed the following examinations: Mathematics 2, General Physics 1 and 2, Quantum Physics. 
Target skills and knowledge:

Students will acquire the principles of Quantum Mechanics for the descritpion of molecules and of their properties. On this basis she/he will acquire the principles of optic and magnetic spectroscopies and those of statistical mechanics. 
Examination methods:

The examination will be based on a written and oral test. 
Assessment criteria:

Students have to show the ability of being able to use the priciples of Quantum Mechanics to describe molecular properties. Furthemore she/he will be able to apply these principles to the description of the interaction between electromagnetic fields and molecular systems and how the properties of molecules ensemble can be described statistically. 
Course unit contents:

Basis of Quantum Mechanics and of multielectron systems. Spinorbit coupling and selection rules. Quantum mechanics of molecules. BornOppenheimer approximation. Valence bond theory for homonuclear and etheronuclear diatomic molecules and for polyatomic molecules. Hybrid orbitals. Molecular orbital theory for polyatomic molecules. Huckel approximation. Mean field molecular quantum calculations. HartreeFock approach. Semiempirical and abinitio calculations. Configuration interaction as post HartreeFock approach. Density functional Theory.
Molecular symmetry. Point symmetry groups and classification of the molecular symmetries. Matrix representation of the molecular symmetry operations. Reducible and irreducible representations of the point groups. Characters and tables of characters. Reduction of reducible representations. Symmetry adapted linear combinations of functions with given symmetry. Symmetry of product of functions. Vanishing integrals. Symmetry classification of vibrational modes.
Spectroscopies. Time independent and dependent perturbation theory. Interaction with electromagnetic fields and transition dipole moments. Principles for absorption, emission and scattering tecniques. Fourier transform techniques. Absorption intensity and its relation to the transition dipole moment. Lambert Beer law. Einstein coefficients. Selection rules for transitions.
Rotational energetic levels and selection rules for rotational spectra.
Diatomic molecules vibrational spectra. Selection rules for absorption spectra and anharmonicity. Normal modes of vibrations for polyatomic molecules. Absorption and Raman vibrational spectra of polyatomic molecules.
Electronic spectroscopy. Vibrational structure and FrankCondin factors. Electronic spectra of polyatomic molecules. Not allowed transitions and their vibronic activation. Fluorescence and Phosphorescence. Principles of lasers and pulsed lasers action.
Magnetic spectroscopies. Magnetic field influence of the electronic and nuclear spins. Nuclear spin energies in a magnetic field. NMR spectrometers. Chemical shift. Sheilding constants origin. Fine structure of the NMR spectra. Pulsed techniques in bidimensional NMR. Mention of to the 2D NMR techniques. Electron paramagnetic resonance (EPR). Hyperfine structure of the EPR spectrum and its origin.
Introduction to Statistical thermodynamcis.Boltzman distribution. Molecular partition function. Molecular internal energy and entropy. The canonical partition function. Internal energy and entropy of a canonical ensemble. Other thermodynamic functions: Enthalpy, and Gibbs and Helmholtz free energies. Translational, rotational, vibrational and electronic contributions to the molecular partition function. Statistical Thermodynamics applications: equation of state and equilibrium constants. 
Planned learning activities and teaching methods:

Frontal lessons also for exercises. It will be given large possibilities to questions for a guided advancement of the arguments comprehension. 
Additional notes about suggested reading:

The suggested textbook also reports many solved exercises which are very important for understanding the subject. A parallel textbook reports all the complete solutions for all the exercises. 
Textbooks (and optional supplementary readings) 

P. Atkins and J. De Paula, Physical Chemistry 9th edition. : Oxford University Press, .


