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THEORETICAL CHEMISTRY

Degree course: 
Corso di Second cycle degree in CHEMISTRY
Academic year when starting the degree: 
2017/2018
Year: 
2
Academic year in which the course will be held: 
2018/2019
Language: 
English
Credits: 
8
Period: 
First Semester
Standard lectures hours: 
64
Requirements: 

Having attended the lecture course “Chimica Fisica Computazionale”.

Viva voce exam, including a discussion of a simple simulation program code written by the student (Mod. B), and focusing on possible electronic structure approaches to model chemical phenomena and their critical evaluation (Mod. A).

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)
o Basic knowledge of Linear Response Theory (Mod. B)
o Basic knowledge of Density Functional Theory (Mod. B)
o Basic knowledge of finite temperature simulations (Mod. B)
• Ability in applying knowledge and understanding
o Working knowledge of simulation methods for simple chemical systems (Mod. B)
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 and B)
• 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

Mod. A
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 (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).

Mod. B
Onsager Regression Hypothesis and Time Correlation Functions (2 h).
Response Functions and their relevance in Chemistry (2 h).
Hohenberg and Kohn Theorem, Kohn-Sham Equations (2 h).
Interatomic and intermolecular potential energy functions (2 h), and Their applications in molecular simulations approaches (2 h). Integration of classical equation of motion (molecular dynamics) (2 h). Metropolis algorithm (2 h). Unified approach of Molecular Dynamics and Density Functional Theory (2 h).

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

Frontal lectures (48 hours); Tutorial and workshops(24 hours) including discussion on research topics and method development.

Further explanations a clarifications: every day, by appointment.

Modules