- Docente: Andrea Bottoni
- Credits: 6
- SSD: CHIM/06
- Language: Italian
- Moduli: Andrea Bottoni (Modulo 1) Matteo Calvaresi (Modulo 2)
- Teaching Mode: Traditional lectures (Modulo 1) Traditional lectures (Modulo 2)
- Campus: Bologna
- Corso: Second cycle degree programme (LM) in Chemistry (cod. 8029)
Learning outcomes
At the end of the class the student will have the knowledge necessary to use some of the most popular methods (either classical or quantum-mechanical) of computational chemistry to solve structural and reactivity problems in organic chemistry. In particular he will be able to investigate a reaction mechanism and evaluate the energy and structure of the various species (intermediates and transition states) featuring a reaction path. The knowledge of the basic principles of these methods will allow a careful evaluation of the reliability of the results obtained using some of the most popular computational packages commercially available.
Course contents
Potential Energy Surfaces (PES) for structural and reactivity problems in organic chemistry. A mathematical description of a PES. Critical points. How to locate the critical points on a surface. The nature of critical points and the hessian matrix. Classical methods to compute a PES: MM (Molecular Mechanics) methods. Basic principles of MM methods. Quantum-Mechanical (QM) methods. The QM methods based on the Molecular Orbital (MO) theory. The wave-function as a Slater determinant. Hartree-Fock (HF) equations and SCF (Self Consistent Field) method. Basis sets. LCAO approach. Roothaan equations. Canonical orbitals and localized orbitals. Correlation energy. How to compute correlation energy:: perturbation mehods (MPn), configuration interaction (CI) methods, multi-configuration (MCSCF) methods, methods based on density functional theory (DFT). Computational problems (structure and reactivity) solved in the lab using some of the most popular computational packages commercially available.
Readings/Bibliography
Teacher notes and suggestion for papers available in literature
Teaching methods
Classroom lectures and exercises in the computational lab
Assessment methods
Oral examination
Teaching tools
Work-stations available in the computational lab.
Office hours
See the website of Andrea Bottoni
See the website of Matteo Calvaresi