Ab initio study of the mechanism of the reaction ClO + O --> Cl + O2

  • S. Naskar Diamond Harbour Women’s University
  • G. Nandi Diamond Harbour Women’s University
  • T. K. Ghosh Diamond Harbour Women's University
Keywords: Electronic structure, reaction mechanism, ozone depleting reaction


Abstract. Ab initio investigation on the reaction mechanism of ClO + O --> Cl + O2 reaction has been performed using correlation consistent triple zeta basis set. The geometry and frequency of the reactants, products, minimum energy geometries and transition states are obtained using MP2 method and energetics are obtained at the QCISD(T)//MP2 level of theory. Primarily, a possible reaction mechanism is obtained on the basis on IRC calculations using MP2 level of theory. To obtain true picture of the reaction path, we performed IRC calculations using CASSCF method with a minimal basis set 6-31G**. Some new equilibrium geometries and transition states have been identified at the CASSCF level. Energetics are also obtained at the QCISD(T)//CASSCF method. Possible reaction paths have been discussed, which are new in literature. Heat of reaction is found to be consistent with the experimental data. Bond dissociation energies to various dissociation paths are also reported.

Author Biographies

S. Naskar, Diamond Harbour Women’s University

Department of Physics

G. Nandi, Diamond Harbour Women’s University

Department of Physics.

T. K. Ghosh, Diamond Harbour Women's University

Department of Physics.


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