“Thermodynamic and kinetic studies of hydroxyl radical reaction with bromineoxide using density functional theory”. Mohamad Akbar Ali, B.Rajakumar. Computational and Theoretical Chemistry, 2011, 964, 283.

Thermodynamic properties such as enthalpies, Gibb’s free energies, entropies of BrO + OH reaction andrate coefficients were computed using density functional theory, viz. B3LYP/6-311G(2df,2pd) andmPW1PW91/6-311G(2df, 2pd) level of theories. Geometries of reactants, intermediates, transitions statesand products were optimized using these theories. Twelve different transitions states were identifiedusing both the theories and confirmed by intrinsic reaction coordinate (IRC) calculations. Reaction mech-anism of BrO + OH was explored using two reaction paths namely channel 1 (producing HO2+ Br) andchannel 2 (producing HBr + O2).Reaction channel 2 is found to be four times faster than reaction channel 1. The rate coefficient for thetitle reaction was computed to bek= (1.81 ± 0.17)1013[exp (1532 ± 25)/T] cm3molecule1s1in thetemperature range of 200 and 400 K using B3LYP/6-311G(2df,2pd) level of theory. Theoretically com-puted enthalpy of the reaction and rate coefficients using B3LYP/6-311G(2df,2pd) level of theory werefound to be in good agreement with the experimentally measured ones.