THEORETICAL CHEMISTRY
cod. 1000614

Academic year 2008/09
2° year of course - First semester
Professor
Academic discipline
Chimica fisica (CHIM/02)
Field
Discipline inorganiche chimico-fisiche
Type of training activity
Characterising
48 hours
of face-to-face activities
6 credits
hub:
course unit
in - - -

Learning objectives

The theoretical frameworks of Hartree-Fock theory and density functional theory are presented in this course as approximate methods to solve the many-electrons problem. A variety of ways to incorporate electron correlation are discussed. These techniques are applied to calculate the reactivity, spectroscopic and response properties of chemical systems.

Prerequisites

Basic knowledge of molecular quantum mechanics.

Course unit content

 The molecular Hamiltonian and the electronic problem.<br />
<br />
Many electrons wave functions and operators<br />
<br />
The spin and the permutational symmetry<br />
<br />
The electronic distribution functions<br />
<br />
The theory of the self-consistent field (Hartree-Fock)<br />
<br />
The method of the Configurations interaction<br />
<br />
The couple cluster theory<br />
<br />
The Density Functional Theory<br />
<br />
Small terms in the Hamiltonian. Molecular static properties<br />
<br />
Molecular dynamic properties and response theory<br />
<br />
Molecular interactions

Full programme

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Bibliography

R. McWeeny, “Methods of MOlecularQuantum Mechanics”, Academic Press, 1989.<br />
A. Szabo, N. S. Ostlund, “ ModernQuantum Chemistry”, Dover, 1996

Teaching methods

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Assessment methods and criteria

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Other information

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