CHIMICA TEORICA

Degree course: 
Corso di Second cycle degree in Physics
Academic year when starting the degree: 
2014/2015
Year: 
1
Academic year in which the course will be held: 
2014/2015
Course type: 
Supplementary compulsory subjects
Credits: 
6
Period: 
First Semester
Standard lectures hours: 
48
Detail of lecture’s hours: 
Lesson (48 hours)
Requirements: 

Having attended the lecture course Chimica Fisica Computazionale

Assessment: 
Voto Finale

• Knowledge and understanding
o Hartree-Fock and post-Hartree-Fock methods
o Molecular Dynamics and its application to condensed phase systems
o Monte Carlo and its application to condensed phase systems
o Separating particle movements to simplify quantum treatments
o Reaction Dynamics and Chemical Reaction Theory
o Interpreting results from quantum molecular methods
• Ability in applying knowledge and understanding
o “Chunking down” applied to the study of chemical problems
o Choosing modeling methods basing on which information is needed
o Critical analysis of theoretical results
• Communication skillsets
o Rationally discussing the logical steps leading to specific modeling choices
• Autonomy
o Choosing theoretical methods
o Evaluating correctness of software esecution
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. Hartree-Fock and Hartree-Fock-Roothaan methods. Electronic correlations. Configuration interaction and coupled cluster methods. MC-SCF and UHF methods. Density matrices. Density Functional Theory. Moller-Plesset perturbation theory. Valence Bond and Spin-Coupled methods. Covalent structures and the Perfect-Pairing approximation; hybrid orbitals. Ionic configurations and polarized orbitals. Quantum Monte Carlo methods. Classical Monte Carlo and Molecular Dynamics simulations fro equilibrium and reactive systems. Theory of chemical reactivity. Lectures on literature research topics.
Lectures: 40 hours
Tutorial and workshops: 24 hours, including discussion on research topics and method development

Book: Quantum mechanics in chemistry; Simons-Nichols
Book: Modern Quantum Chemistry; Szabo-Ostlund
Lecture notes; scientific articles; web sites.
Viva voce exam, focusing on possible approached to model chemical phenomena and their critical evaluation.

Borrowed from

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Degree course in: Chemistry