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


Karakus N. , Ozkan R.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.724, pp.39-44, 2005 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 724
  • Publication Date: 2005
  • Doi Number: 10.1016/j.theochem.2004.10.075
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.39-44

Abstract

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.