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26236 Advanced Physical Chemistry

Danish title:

Videregående fysisk kemi


Point( ECTS )


Course type:

Technological specialization course, MSc. Eng., Advanced and Applied Chemistry


E5B (Wed 13-17)


Campus Lyngby

Scope and form:

Lectures, problem sessions, home work, group work

Duration of Course:

13 weeks

Date of examination:


Type of assessment:



Previous Course:


Recommended prerequisites:


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.

Learning objectives:

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 partition function.
  • 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 atomic level.
  • Explain the background for and meaning of potential energy surfaces.
  • 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 femtosecond chemistry.


N.E. Henriksen and F.Y. Hansen, Theories of Molecular Reaction Dynamics (Oxford University Press) and notes on statistical mechanics.


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.


Niels Engholm Henriksen , Lyngby Campus, Building 206, Ph. (+45) 4525 2029 , neh@kemi.dtu.dk


26 Department of Chemistry

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Last updated: 30. april, 2015