A Grid Empowered Virtual Versus Real Experiment for the Barrierless Li + FH → LiF + H Reaction

摘要

The capability of the so called Grid Empowered Molecular Simulator GEMS of enabling fully ab initio virtual experiments (based on rigorous theoretical and computational procedures) has allowed us to parallel crossed beam experimental measurements with values obtained from first principles with no intermediation of empirical models. In this way a quantitative reproduction of the decrease with collision energy of the measured reactive integral cross section of the Li + HF fluorine exchange process for energy values lower than 0.1 eV was obtained. This quantitatively confirmed the outcomes of previous approximate quantum calculations performed on an ab initio potential energy surface fitted to a polynomial in bond order coordinates while disagreeing with the previous outcomes of quantum calculations performed on a different ab initio fitted potential energy surface.