Title: Assessment of theoretical methods for
the study of reactions involving global warming gas species degradation
and byproduct formation
Chairman: Ponnadurai Ramasami
Members: Hassan H. Abd Allah, Edet F. Archibong,
Paul Blowers, Tony Ford, Rita Kakkar, Henry F. Schaefer III, and Zhigang
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 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.