Three-dimensional time-dependent study of a reaction involving three different heavy atoms and a very deep well: application to the C+NO → CN+O exchange reaction

We present a three-dimensional time-dependent wavepacket study of the C(3P)+NO(X 2Π) → CN(X 2Σ+)+O(3P) indirect reaction, for total angular momentum J=0. This calculation is the first one which involves three different heavy atoms and a very deep well of about 4.2 eV, corresponding to the linear geometry of the CNO complex. The total reaction probability as well as the percentage of the energy disposal channeled into the vibration and the rotation of CN are obtained for a wide range of scattering energies. These quantities are compared to ones obtained using a quasiclassical approach. A good agreement is observed between these two calculations.