Contracted Basis Functions for Variational Solutions of Quantum Mechanical Reactive Scattering Problems

A new method for constructing efficient basis functions for f variational calculations of quantum mechanical rearrangements is presented and tested. With this method, using the same contracted basis functions for all channels in a given vibrational manifold, we can obtain reactive transition probabilities for F + H, H + HF(u’), where v’is the final vibrational state, that are accurate to 0.01 absolute accuracy or 5% relative accuracy with 40% less basis functions than are required for the same accuracy using primitive basis sets and with 60% less basis functions than were used for our previous calculations that uere converged to 1%