SCC0188 - COMPUTATIONAL CHEMISTRY

courses

ID:

SCC0188

Duration (hours):

56

CFU:

SSD:

CHIMICA FISICA

Year:

2025

Date/time interval

Secondo Semestre (23/02/2026 - 12/06/2026)

Course Objectives

Within the general framework provided by the Laurea Magistrale in Chimica, the course introduces students the fundamental information and methods of quantum chemistry for molecular multielectronic systems. Developing critical and analytical capability to rationally select the most appropriate method to study a specific system or phenomenon is the main aim of the course. Practical abilities in using widespread quantum chemistry programs will be developed via guided computer exercises. The ability of critically evaluating the obtained results, and of appropriately presenting the latter via graphical tools, also represent important goals to be reached.

Course Prerequisites

Knowledge of fundamental Quantum Mechanics (wave function and its interpretation; physical observable, their operators and the matrix representation of the latter; linear algebra; expectation values and variational theorems, time-independent perturbation theory), as well as the ability to apply them to model systems. Fundamentals information on the Statistical Mechanics of chemical systems (partition function and its relationships with thermodynamic state functions) is also needed.

Teaching Methods

Frontal teaching (32h); computer exercises (24h) on archetypal chemical systems and processes.

Assessment Methods

The expected learning and skill set development is tested via a two-pronged approach: -a mini-research project on a topic of each student's choice carried out with the tools encountered during the course; -a presentation of the obtained results with a critical analysis of the latter, and an explanation of the modelling choices undertook.

Molecular Hamiltonian operator and its Born-Oppenheimer approximation; electronic Schroedinger Equation; hydrogen atomic orbitals; electronic spin and its representation; Slater's determinants; relativistic effects; Hartree-Fock (HF) and Hartree-Fock-Roothaan methods; restricted (RHF) and unrestricted (UHF) wavefunctions; energy derivatives for the Hartree-Fock methodl spin eigenfunctions and multi-determinat wavefunctions; molecular orbital instability (RHF versus UHF); atomic basis sets; basis set superposition error; potential energy surfaces and their stationary points; rotational and vibrational molecular motion energy levels; atomization, formation and bond energy and enthalpy; intermolecular forces: electrostatic, inductive and dispersion interactions; distortion and conjugation energy; ionization potentials and Koopman's approximation; electronic affinity and excited states; electrostatic molecular potential and its multipolar decomposition; molecule/static fields interaction; electron density partition approaches; fundamentals of reaction theory (frontier molecular orbitals and "hard-soft acid-base"). Computer-based exercises with electronic structure codes and visualization programs.