Abstract
| - An extension of our combined procedure to determine a complete quartic force field and to resolve a vibrationalproblem thanks to a variational treatment is proposed for quantitative calculations of vibrational spectra insolution. Energies and gradients are obtained through a polarizable continuum model (PCM), the so-calledself-consistent isodensity (SCI)-PCM. We present in this paper new experimental results dealing withformaldehyde in solution in cyclohexane, chloroform, THF, acetonitrile, DMSO and water; the obtainedvibrational spectra are then compared with CCSD(T)/cc-pVQZ calculations. In addition, density functionaltheory (DFT) calculations have been carried out with the aim of both anticipating and positioning theseapproaches for larger sized molecules.
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