title: New theoretical and experimental infrared results on formaldehyde in solution.
abstract: An extension of our combined procedure to determine a complete quartic force field and to resolve a vibrational problem thanks to a variational treatment is proposed for quantitative calculations of vibrational spectra in solution. Energies and gradients are obtained through a polarizable continuum model (PCM), the so-called self-consistent isodensity (SCI)-PCM. We present in this paper new experimental results dealing with formaldehyde in solution in cyclohexane, chloroform, THF, acetonitrile, DMSO and water; the obtained vibrational spectra are then compared with CCSD(T)/cc-pVQZ calculations. In addition, density functional theory (DFT) calculations have been carried out with the aim of both anticipating and positioning these approaches for larger sized molecules.
authors.affiliation: Laboratoire de Chimie Théorique et Physico-Chimie Moléculaire UMR 5624, Fédération de Recherche IPREM 2606, Université de Pau et des Pays de l'Adour, France. didier.begue@univ-pau.fr
authors.forename: Didier
authors.initials: D
authors.lastname: Begue
authors.forename: Stéphane
authors.initials: S
authors.lastname: Elissalde
authors.forename: Eve
authors.initials: E
authors.lastname: Pere
authors.forename: Pierre
authors.initials: P
authors.lastname: Iratcabal
authors.forename: Claude
authors.initials: C
authors.lastname: Pouchan