title: On the quantum nature of an excess proton in liquid hydrogen fluoride.
abstract: Liquid hydrogen fluoride consists of chains of hydrogen-bonded molecules. The nature of an excess proton in liquid HF, which is of interest not only for its own sake, but also in relation to super-acid chemistry and to its behavior in water, has been studied using computer simulations. The methodology employed is the density-functional-theory-based path-integral Car-Parrinello ab initio molecular dynamics. The excess proton, which formally exists as a H2F+ or a H2F2+ defect in an HF chain, is found to strongly perturb the chain to which it is attached. Moreover, due to large zero-point energy, the charge defect is largely delocalized over several HF molecules.
authors.affiliation: International School for Advanced Studies, INFM-DEMOCRITOS Modeling Center for Research in Atomistic Simulation, via Beirut 4, 34014 Trieste, Italy. raugei@sissa.it
authors.forename: Simone
authors.initials: S
authors.lastname: Raugei
authors.forename: Michael L
authors.initials: ML
authors.lastname: Klein