Towards a Full Dimensional Exact Quantum Calculation of the Li + HF Reactive Cross Section

Abstract

Quantum mechanical calculations of the probabilities of the Li + HF(v, j) → LiF(v1, j1) + H elementary reaction have been performed by distributing the computations on two large scale computing facilities and using two different high level approaches. The calculations have been performed for several values of the total angular momentum quantum number, a large batch of energies, and the relevant reactant rotational states in order to progress towards an evaluation of the reactive cross section to compare with the experiment. A particular emphasis is put on the role played by internal energy. © Springer-Verlag 2004.