FURTHER PARTITIONING OF THE REACTANT-PRODUCT DECOUPLING EQUATIONS OF STATE-TO-STATE REACTIVE SCATTERING AND THEIR SOLUTION BY THE TIME-INDEPENDENT WAVE-PACKET METHOD

The reactant-product decoupling (RPD) equations are a rigorous formula tion of state-to-state reactive scattering recently introduced by Peng and Zhang. For an N-arrangement reaction there are a total of N RPD e quations, each of which describes the dynamics in just one region of c oordinate space. One of the regions (the r-region) encloses the reacta nt channel and the strong interaction region; each of the other N - 1 regions encloses one of the product channels. In this paper we develop a suggestion later made by Kouri and co-workers: that the original RP D equations can be further partitioned into a set of new RPD equations , in which the original r-region is now partitioned into three regions -two enclosing the reactant channel, and one enclosing the strong inte raction region. After introducing the new RPD equations, we derive the time-independent wave-packet (TIW) form of the equations, and show ho w to solve them using an extended version of the Chebyshev propagator. We test the new RPD equations (and the method) by calculating state-t o-state reaction probabilities and inelastic probabilities for the thr ee-dimensional (J = 0) H + H-2 reaction. (C) 1997 American Institute o f Physics.