Classical path study of nonadiabatic transitions in atom-molecule scattering: Quenching of F(²P_1/2) by H₂

Abstract

Classical path (CP) calculations of transition probabilities and scattering cross sections for quenching of F(2P1/2) by H2 using recently computed ab initio extended-basis-set SCF interaction potentials are reported for relative kinetic energies up to 2.4 kcal/mole. They are found to be in reasonable agreement with previous coupled-channel (CC) results obtained using the same surfaces and with Tully's CP cross sections computed employing diatomic-in-molecules surfaces. Two extensions of the CP method, the APCP and AEMCP, are tested and found to yield slightly larger cross sections and improved agreement with CC results over the usual CP method. © 1978 American Institute of Physics.