Quantum studies of hydrogen bonding in formic acid and water ice surface.
The structure and spectroscopy (electronic and vibrational) of formic acid (HCOOH) dimers and trimers are investigated by means of the hybrid (B3LYP) density-functional theory. Adsorption of single and dimer HCOOH on amorphous water ice surface is modeled using two different water clusters. Particular attention has been given to spectroscopic consequences. Several hypotheses on formic acid film growing on ice and incorporation of a single water molecule in the formic acid film are proposed.
Allouche
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Physique des Interactions Ioniques et Moléculaires, Université de Provence and Centre National de la Recherche Scientifique (CNRS), Unité Mixte de Recherche N 6633, 13397 Marseille Cedex 20, France. alain.allouche@up.univ-mrs.fr