Chemistry | University of Parma

Professor
Academic discipline: Chimica fisica (CHIM/02)
Field: Discipline chimiche inorganiche e chimico-fisiche
Type of training activity: Characterising

55 hours
of face-to-face activities

6 credits

hub: PARMA

course unit
in ITALIAN

lectures timetable unavailable

exam calls

Learning objectives

The course is aimed at the knowledge of theoretical basis of the computational quantum chemistry and at their use for the characterization of molecular properties and of molecular processes.

Prerequisites

Basic elements of molecular quantum mechanics

Course unit content

1. Introduction to computational chemistry

2. Hartree-Fock method

3. One-electron properties

4. Basis Sets for expansion of molecular orbitals

5. Geometry optimization

6. Electron correlation methods

7. Density Functional theory

8. Molecular response properties

9. Statistical thermodynamics and transition state theory

10. Solvation models

Full programme

Bibliography

F. Jensen “Introduction to Computational Chemistry”, Wiley, 1996;
J.B. Foresman and Ae. Frisch, “Exploring Chemistry with Electronic Structure Methods”, 2nd Edit., Pittsburg,1994

Teaching methods

Oral lessons and computational practice.

Assessment methods and criteria

Oral examination and computational project.

Other information

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COMPUTATIONAL CHEMISTRY cod. 07509