Thermodynamic and kinetic studies of hyd
β
Mohamad Akbar Ali; B. Rajakumar
π
Article
π
2011
π
Elsevier
π
English
β 640 KB
Thermodynamic properties such as enthalpies, Gibb's free energies, entropies of BrO + OH reaction and rate coefficients were computed using density functional theory, viz. B3LYP/6-311G(2df,2pd) and mPW1PW91/6-311G(2df, 2pd) level of theories. Geometries of reactants, intermediates, transitions state