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Pure Appl. Chem., 2013, Vol. 85, No. 9, pp. 1901-1918

Published online 2013-08-28


Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

Ponnadurai Ramasami1*, Hassan H. Abdallah2, Edet F. Archibong3, Paul Blowers4, Thomas A. Ford5, Rita Kakkar6, Zhigang Shuai7 and Henry F. Schaefer, III8

1 University of Mauritius, Mauritius
2 Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, Johor, Malaysia
3 University of Namibia, Republic of Namibia
4 University of Arizona, Tucson, AZ, USA
5 University of KwaZulu-Natal, Durban, South Africa
6 University of Delhi, India
7 Department of Chemistry, Tsinghua University, Beijing, China
8 Center of Computational Chemistry, University of Georgia, Athens, GA, USA

Abstract: Global climate change is a major concern as it leads to an increase in the average temperature of the earth’s atmosphere. The existence and persistence of some gaseous species in the atmosphere contribute to global warming. Experimental techniques are used to study the kinetics and degradation of global warming gases. However, quantum mechanical methods are also useful for the kinetic and radiative forcing study of global warming species and can precede experimental investigations. Research has also been targeted to develop more adapted procedures using ab initio and density functional theory (DFT) methods. This report provides a global perspective, in simplified manner, of the theoretical studies of the degradation of gas species in the atmosphere with an emphasis on the hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation. En route, the results obtained from these studies are analysed and compared with experimental data where available. Our analyses indicate that the theoretical predictions are in agreement with experimental findings but the predicted parameters are dependent on the method being used. Theoretical methods are used to predict the thermodynamic parameters of reactions, and, with relevance to this report, the global warming potential (GWP) index can also be calculated. This report can be useful for future investigations involving global warming gaseous species while providing suggestions on how computations can fill in data gaps when experimental data are unavailable.