cod. 1009693

Academic year 2023/24
2° year of course - Second semester
- Francesco DI MAIOLO - Anna PAINELLI - Cristina SISSA
Academic discipline
Chimica fisica (CHIM/02)
Formazione chimica di base
Type of training activity
97 hours
of face-to-face activities
9 credits
hub: PARMA
course unit

Learning objectives

Knowledge and understanding: the students will acquire specific knowledge on applications of quantum mechanics to problems of interest for material science.

Applying knowledge and understanding: the students will acquire the tools required to re-interpret and formally describe chemical knowledge acquired in previous courses (wavefunction, orbitals, chemical bond, spin, etc...) to reinforce a coherent and robust frame of knowledge.

Learning skills: the student will acquire methodological competences and the basic tools of quantum mechanics as to be able to read and understand specialist literature.

Communication skills: Mastering of the specialistic language as to allow the student to interact with experts in the chemical-physical field and to effectively transfer knowledge also to non-specialized audience.


To fruitfully access the course students must master basic mathematical tools, and have a good knowledge of basic concepts in physics.

Course unit content

Methods of approximation

Symmetry in Quantum Mechanics

Atoms and molecules: some basic concepts

Atomic structure

Molecular structure

Introduction to quantum chemical calculations

Molecular spectroscopy: a primer

Computational Lab (1 CFU, 12 hours):

- Intro to Hartree-Fock method, Roothan-Hall equations, Density Functional Theory (DFT);

- Intro to Linux environment;

- Computational experience 1: geometry optimization and energy calculation at the Hartree-Fock level for the water molecule;

- Computational experience 2: Calculation at DFT level of benzene optimized geometry; calculation and visualization of the benzene electrostatic potential map, calculation and visualization of benzene normal modes;

- Computational experience 3: Calculation of the electrostatic potential map of pyridine and protonated pyridine. Calculation of the protonation energy of pyridine. Calculation and comparison of the vibrational spectrum of pyridine and protonated pyridine;

- Computational experience 4: Computational study of an n-alkane: construction of the input molecular geometry, geometry optimization, frequency calculation, electrostatic potential map calculation, visualization of the Hartree-Fock molecular orbitals;

- Architecture of a supercomputer and guided tour of the University cluster.

Lab Activities:
-quantum eraser
-quantum confinement in ZnO nanocrystals
-IR and Raman spectra of inorganic salts
-preparation and characterization of luminescent polymeric films

Full programme

Approximation methods
*perturbation theory for stationary states
*variational method

Symmetry in quantum mechanics
*symmetry & group theory
*symmetry & quantum mechanics
*point groups, continuous groups
*exchange symmetry: fermions & bosons

Atoms & molecules: some basic concepts
*the adiabatic approximation (Born-Oppenheimer)
*mean-field approximation, atomic/molecular orbitals

Atomic structure
*configurations & aufbau
*coupling of angular momenta
*spin-orbit coupling

Molecolar structure
*chemical bond: the hydrogen molecule
*diatomic homonuclear molecules
*polyatomic molecules
*hybrid orbitals
*transition metal complexes
*electronic structure calculations (primer)
*the Huckel method
*vibrations of polyatomic molecules

Quantum chemical calculations: an introduction to DFT

Molecular spectrosocpy: (a) optical spectrosocpy, selection rules; (b) the basic NMR experiment


The reference manual is:

P.W. Atkins and R.S. Friedman, Molecular Quantum Mechanics, Oxford University Press, 2011 - V edition

complemented with lecture notes available to the students.

Teaching methods

The course, integrated with a laboratory course, develops in 40 hours of frontal teaching where basic concepts will be introduced. An additional credit will be devoted to practical exercise for quantum chemical calculation..

Assessment methods and criteria

The exam, integrated with the corresponding Laboratory, verifies (a) the mastering of basic concepts of quantum mechanics and their application to problems of interest to material science; (b) the ability of the student to present relevant concepts in a clear and precise way, properly using technical-scientific language, (c) the capacity to face problems using formal tools of quantum mechanics;(d) the capacity to extract information from the analysis of data.

Other information

lecture notes are available to the students.

The teacher is available to the student upon request to discuss and clarify specific issues.