Project Details:

Assessment of theoretical methods for the study of reactions involving global warming gas species degradation and byproduct formation

Project No.:2007-048-2-100
Start date:2007-12-12
End date:
Division:Physical and Biophysical Chemistry Division
Objective:
The objectives of this project are:
(i) To review the quantum mechanical methods which have been used to investigate the reactions involving global warming gas species degradation and byproduct
(ii) To assess the performance of the methods used by comparison with experimental data
Description:
Experimental techniques have always been used to study thermodynamic and kinetics of chemical reactions. However, quantum mechanical methods (semiempirical, ab initio and density functional) have also been found to be useful for these studies with the explosive growth of computational power. Some researchers have also developed more adapted procedures using ab initio and density functional methods for studies.

Global warming is a major concern in this industrialised world to sustain clean and green environment. Various studies at experimental and theoretical levels are done to explore the reactions involving global warming gas species degradation and byproduct formation.

The aim of this 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 sand kinetics parameters such as activation energies and rate constants.

One of the outcomes of this project is to help researchers to decide about the most promising method/s in their future investigations.
Progress:

May 2008 -project announcement published in Chem. Int. 30(3) 2008

Jan 2011 - A technical report has been drafted and is under review and scheduled for publication in PAC