Microsolvation of the formic acid dimer — (HCOOH)2(H2O)n clusters with n = 1, . . ., 5

Abstract

Density functional theory and spin-component-scaled Møller–Plesset perturbation theory calculations are used to examine the microsolvation of the formic acid dimer. The lowest energy structures with n water molecules consist of a n-water cluster, not necessarily of lowest energy, with two formic acid molecules attached to its surface by hydrogen bonds. The total number of hydrogen bonds does not correlate directly with relative stability.