Quantum isotopic effects and reaction mechanisms: the Li+HF reaction

Abstract

Zero total angular momentum exact quantum probabilities for Li atoms reacting with HF and its isotopic variants were calculated at total energy values ranging from threshold up to 0.6 eV. In this way it has been possible to estimate product distributions as well as the dependence of the reactive probability upon orientation and rotational excitation of reactants. Computed values are compared with quantities obtained from the experiment. To estimate the reactive cross section from zero total angular momentum probabilities the J-shifting model was adopted.