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Vol. 30 No. 3
May-June 2008

The Project Place | Information about new, current, and complete IUPAC projects and related initiatives
See also www.iupac.org/projects

Assessment of Theoretical Methods for the Study of Reactions Involving Global Warming Gas Species Degradation and Byproduct Formation

Experimental techniques have always been used to study the thermodynamics and kinetics of chemical reactions. However, due to the explosive growth of computational power, quantum mechanical methods (semiempirical, ab initio, and density functional) have been found to be useful for these studies. Some researchers have also developed more adapted procedures using ab initio and density functional methods for studies.

Since global warming is a major concern, various studies are exploring the reactions involving global warming gas species degradation and byproduct formation. The aim of this new project is to carry out a critical analysis of the theoretical methods used to investigate these reactions and to assess to what extent the methods used are suitable in the predictions of thermodynamical parameters such as standard enthalpies, entropies, and heat capacities, and kinetics parameters such as activation energies and rate constants.

One of the outcomes of this project is to help researchers decide about the most promising method/methods in their future investigations.
The objectives of this project are as follows:

  • to review the quantum mechanical methods that have been used to investigate reactions involving global warming gas species degradation and byproduct formation
  • to assess the performance of the methods used by comparison with experimental data

For more information and comments, please contact the Task Group Chair Ponnadurai Ramasami <ramchemi@intnet.mu>.

www.iupac.org/projects/2007/2007-048-2-100.html


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