title: Formate ion: structure and spectroscopic properties.
abstract: The formate anion HCOO(-) is present in a multitude of systems of relevance, and it is characterized by its plasticity, adopting several different structures. This work provides a theoretical study of the ion focused on two of these structures, a crystal and an isolated species. Crystals of sodium formate and ammonium formate are studied using CASTEP, a solid-oriented computing package. Individual molecules of the same systems and of the formate and ammonium ions are also studied, using the Gaussian code at the MP2/aug-cc-pvTZ level. All theoretical calculations are contrasted by comparison to observed infrared spectra, recorded by using different techniques. In addition, a topological analysis of the bonding properties of the isolated molecules is presented.
authors.affiliation: Instituto de Estructura de la Materia, CSIC, Serrano 123, 28006 Madrid, Spain.
authors.forename: M A
authors.initials: MA
authors.lastname: Moreno
authors.forename: O
authors.initials: O
authors.lastname: Gálvez
authors.forename: B
authors.initials: B
authors.lastname: Maté
authors.forename: V J
authors.initials: VJ
authors.lastname: Herrero
authors.forename: R
authors.initials: R
authors.lastname: Escribano
mesh_terms: D018360:Crystallography, X-Ray; D005561:Formates / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
chemical_list: D005561:Formates; C030544:formic acid