TY - JOUR
T1 - 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)
AU - Ramasami, Ponnadurai
AU - Abdallah, Hassan H.
AU - Archibong, Edet F.
AU - Blowers, Paul
AU - Ford, Thomas A.
AU - Kakkar, Rita
AU - Shuai, Zhigang
AU - Schaefer, Henry F.
N1 - Funding Information:
The authors acknowledge the facilities of University of Mauritius, Universiti Sains Malaysia, University of Namibia, University of Arizona, University of KwaZulu-Natal, University of Delhi, Tsinghua University, Beijing, and the Center of Computational Chemistry, University of Georgia. HFS was supported by the U.S. National Science Foundation. The authors also acknowledge useful comments from anonymous reviewers.
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
KW - Ab initio methods
KW - Degradation
KW - Density functional theory
KW - Experimental methods
KW - Global warming potential
KW - Global warming species
KW - Hydrogen abstraction
KW - IUPAC physical and biophysical chemistry division
KW - Kinetics
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U2 - 10.1351/PAC-REP-10-02-38
DO - 10.1351/PAC-REP-10-02-38
M3 - Article
AN - SCOPUS:84883389360
SN - 0033-4545
VL - 85
SP - 1901
EP - 1918
JO - Pure and Applied Chemistry
JF - Pure and Applied Chemistry
IS - 9
ER -