Ab initio study of atmospheric reactions of the hydroxyl radical-water complex (OH-H2O) with saturated hydrocarbons (methane, ethane and propane)

摘要

Weakly bound reactant and product complexes in the hydrogen abstraction reactions of the hydroxyl radical-water complex (OH-H2O) with CH4, C2H6, and C3H8 were investigated with ab initio molecular orbital methods. Molecular structures of the complexes and the transition states were optimized at the UB3LYP level for the reactions of a hydroxyl radical-water complex with a series of hydrocarbons. (c) 2004 Elsevier B.V. All rights reserved.