THEORETICAL CHEMISTRY PART B

A.A. di erogazione 2021/2022
Insegnamento opzionale

Laurea Magistrale in CHIMICA
 (A.A. 2020/2021)

Docenti

Anno di corso: 
2
Tipologia di insegnamento: 
A scelta dello studente
Settore disciplinare: 
CHIMICA FISICA (CHIM/02)
Crediti: 
4
Ciclo: 
Secondo Semestre
Ore di attivita' frontale: 
32
Dettaglio ore: 
Lezione (32 ore)

Molecular Hamiltonian operators; classical Hamiltonian; Hamiltonian in the laboratory and internal coordinate systems. Born Oppenheimer approximation. Potential energy surfaces. Jahn Teller and Renner Teller effects. Diabatic corrections. (6h)
Hartree-Fock and Hartree-Fock-Roothaan methods. (2h)
Electronic correlations (4h). Configuration interaction and coupled cluster methods (4h). MC-SCF and UHF methods (4h). Density matrices (2h). Moller-Plesset perturbation theory (Mod. A, 4h). Valence Bond and Spin-Coupled methods. Covalent structures and the Perfect-Pairing approximation; hybrid orbitals. Ionic configurations and polarized orbitals (3h). Theory of chemical reactivity (3h).

Quantum mechanics in chemistry; Simons-Nichols
Modern Quantum Chemistry; Szabo-Ostlund
Lecture notes; scientific articles; specialist web sites.

Contact hours: any day by appointment via e-mail.