Empirical Valence Bond Theory Studies of the CH4 + Cl → CH3 + HCl Reaction.
We report a theoretical investigation of the CH4 + Cl hydrogen abstraction reaction in the framework of empirical valence bond (EVB) theory. The main purpose of this study is to benchmark the EVB method against previous experimental and theoretical work. Analytical potential energy surfaces for the reaction have been developed on which quasi-classical trajectory calculations were carried out. The surfaces agree well with ab initio calculations at stationary points along the reaction path and dynamically relevant regions outside the reaction path. The analysis of dynamical data obtained using the EVB method, such as vibrational, rotational, and angular distribution functions, shows that this method compares well to both experimental measurements and higher-level theoretical calculations, with the additional benefit of low computational cost.
School of Chemistry, University of Bristol , Cantock's Close, Bristol, BS8 1TS, United Kingdom.
Balázs
B
Hornung
Department of Chemistry, KU Leuven , Celestijnenlaan 200F, B-3001, Leuven (Heverlee), Belgium.
Jeremy N
JN
Harvey
School of Chemistry, University of Bristol , Cantock's Close, Bristol, BS8 1TS, United Kingdom.
Thomas J
TJ
Preston
School of Chemistry, University of Bristol , Cantock's Close, Bristol, BS8 1TS, United Kingdom.
Greg T
GT
Dunning
School of Chemistry, University of Bristol , Cantock's Close, Bristol, BS8 1TS, United Kingdom.
Andrew J
AJ
Orr-Ewing
D002712:Chlorides / Q000737:chemistry*; D006851:Hydrochloric Acid / Q000737:chemistry*; D007700:Kinetics; D008697:Methane / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics; D014732:Vibration
D002712:Chlorides; D008697:Methane; D006851:Hydrochloric Acid