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

Karakus, NİHAT; Ozkan, R

doi:10.1016/j.theochem.2004.10.075

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, cilt.724, ss.39-44, 2005 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 724
Basım Tarihi: 2005
Doi Numarası: 10.1016/j.theochem.2004.10.075
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.39-44
Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

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.