Quantum chemical study on reaction of O( 3P) with ClONO 2

Abstract

The reaction of O( 3P) with ClONO 2 was studied by means of the density functional method at the B3PW91/6-31G(d) level and the correlation energy correction method at the MP2/6-311G(2df) level. Geometries, energies, and vibrational frequencies of reactants, transition states, intermediates and products for the investigated reaction were examined. The energies were also computed by employing the quadratic CI calculation at the QCISD/6-311G(2df) level. The reaction mechanism was investigated.