THEORETICAL CHEMISTRY PART A

Degree course: 
Corso di Second cycle degree in CHEMISTRY
Academic year when starting the degree: 
2018/2019
Year: 
2
Academic year in which the course will be held: 
2019/2020
Course type: 
Supplementary compulsory subjects
Credits: 
4
Period: 
Second semester
Standard lectures hours: 
32
Detail of lecture’s hours: 
Lesson (32 hours)
Requirements: 

Having attended the lecture course “Chimica Fisica Computazionale”.

Viva voce exam focusing on the possible use of electronic structure approaches to model chemical phenomena and their critical evaluation

Assessment: 
Voto Finale

• Knowledge and understanding
o Hartree-Fock and post-Hartree-Fock methods (Mod. A)
o Separating particle movements to simplify quantum treatments (Mod. A)
o Reaction Dynamics and Chemical Reaction Theory (Mod. A)
o Interpreting results from quantum molecular methods (Mod. A)
• Ability in applying knowledge and understanding
o “Chunking down” applied to the study of chemical problems (Mod. A)
o Choosing modeling methods basing on which information is needed (Mod. A)
o Critical analysis of theoretical results (Mod. A)
• Communication skillsets
o Rationally discussing the logical steps leading to specific modeling choices
• Autonomy
o Choosing theoretical methods
o Evaluating correctness of software execution
o Results analysis

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.

Frontal lectures (32h)

Contact hours: any day by appointment via e-mail

Professors

Parent course