26236 Advanced Physical Chemistry
|Videregående fysisk kemi|
Point( ECTS )
|Technological specialization course, MSc. Eng., Advanced and Applied Chemistry|
|E5B (Wed 13-17)
Scope and form:
|Lectures, problem sessions, home work, group work|
Duration of Course:
Type of assessment:
General course objectives:
To develop an understanding of the relation between a molecular
description of matter and thermodynamical properties and reaction
kinetics in order to enable the participants to make theoretical
calculations of termodynamic properties and chemical reactions,
including rate constants.
A student who has met the objectives of the course will be able to:
- Explain the content of the basic axioms in statistical
mechanics and the significance of ensembles.
- Explain the connection between thermodynamic functions and the
- Determine the partition function for simple systems that are
described by quantum mechanics and by classical mechanics.
- Determine the partition function for any system that is
described by classical mechanics.
- Explain the deeper meaning of the entropy on the basis of an
atomic description of thermodynamic systems.
- Calculate thermodynamic functions for ideal gasses of monatomic
and polyatomic molecules and the equilibrium constant for chemical
equilibrium in the gas phase.
- Explain the description of chemical elementary reactions on an
- Explain the background for and meaning of potential energy
- Calculate rate constants for bimolecular reactions based on the
transition state theory.
- Calculate rate constants for unimolecular reactions at a given
total energy and at a given temperature.
- Explain the influence of the solvent, when a chemical reaction
takes place in the condensed phase.
Basic classical mechanics and quantum mechanics. The ensemble
concept, partition functions and their application to the
calculation of thermodynamic peoperties. The gas phase and
calculation of equilibrium constants for chemical reactions. The
crystalline state. Elementary chemical reactions. Atomic and
molecular interactions, potential energy surfaces. Dynamics for
uni- and bi- molecular reactions. Transition state theory and
calculation of rate constants for uni-(RRKM theory) and
bi-molecular reactions. Interpretation of the activation energy.
Theory for reactions in solution. Experimental techniques in the
microscopic description of chemical reactions, including
N.E. Henriksen and F.Y. Hansen, Theories of Molecular Reaction
Dynamics (Oxford University Press) and notes on statistical
The course gives the molecular foundation for thermodynamics and
reaction kinetics. It includes a general part, statistical
mechanics, which provides the connection between a thermodynamic
macroscopic description and a molecular microscopic description of
equilibrium and non-equilibrium systems as well as systems with
chemical reactions. A second part of the course includes a
microscopic description of elementary chemical reactions both under
conditions with and without thermal equilibrium.
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Last updated: 30. april, 2015