A further look at the Li plus HCl→LiCl plus H reaction

Despite its paradigmatic role in early molecular beam experiments and theoretical molecular reaction dynamics, an attempt is made in the present work to elucidate basic aspects of the title reaction. Both thermal rate constants and its rotation specificity are studied using two recently reported ab initio potential energy surfaces by running quasiclassical trajectories. Some inconsistencies in previous studies are pinpointed, but the results show that they do not alter significantly the agreement between experiment and theory, thus suggesting that further work at both levels is necessary for a more complete understanding.

Automated summary

This study investigates the thermal rate constants and rotation specificity of the title reaction using two recently reported ab initio potential energy surfaces and running quasiclassical trajectories. Although some inconsistencies in previous studies are pointed out, the results suggest that they do not significantly alter the agreement between experiment and theory. Further work at both levels is needed for a more complete understanding.