Ab-initio study of initial atmospheric o
β
GarcοΏ½a-Cruz, Isidoro; Ruiz-Santoyo, M. E.; Alvarez-Idaboy, J. RaοΏ½l; Vivier-Bunge
π
Article
π
1999
π
John Wiley and Sons
π
English
β 290 KB
π 2 views
Second-order, MΓΈllerαPlesset MP2 -unrestricted HartreeαFock ## Ε½ . calculations with full geometry optimization in the 6-31G d, p basis set were carried out to study the initial atmospheric oxidation reactions of alkanes. All structures in the initial hydrogen abstraction reaction by an OH radica