Investigation on mechanism of the decomposition reaction of CH3OF with vibrational mode analysis

All species involved in the multi-channel decomposition reaction of CH3OF have been investigated using density functional theory. The molecular geometries for various species are optimized employing B3LYP method implementing 6-311 + +G** basis set. The potential energy surface is drawn out for this reaction. The vibrational mode analysis is used to elucidate the relationships of the transition states, intermediate and the products. The extensive investigation shows that the reaction mechanism is reliable. (C) 2003 Elsevier B.V. All rights reserved.