Abstract
The reaction of O( 3P) with ClONO 2 were 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 examined reaction were examined. The reliable energies were also computed by employing the quadratic CI calculation at the QCISD/6-311G(2df) level. The reaction mechanism was investigated.
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