New theoretical and experimental infrared results on formaldehyde in solution.
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.
Begue
Didier
D
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
Elissalde
Stéphane
S
Pere
Eve
E
Iratcabal
Pierre
P
Pouchan
Claude
C