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(P-3 ) + NO(X(2)Pi) --> CN(X(2)Sigma(+)) + O(P-3) indirect reaction, for total a ngular momentum J = 0. This calculation is the first one which involves thr ee different heavy atoms and a very deep well of about 4.2 eV, correspondin g to the linear geometry of the CNO complex. The total reaction probability as well as the percentage of the energy disposal channeled into the vibrat ion and the rotation of CN are obtained for a wide range of scattering ener gies. These quantities are compared to ones obtained using a quasiclassical approach. A good agreement is observed between these two calculations. (C) 2000 Elsevier Science B.V. All rights reserved.