Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case

Didier Bégué (1) , Philippe Carbonnière (1) , V. Barone , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

We report the anharmonic spectra calculated for formaldehyde in acetonitrile solution using quartic force fields obtained at different levels of theory in connection with the SCI-PCM continuum solvent model. The fair agreement observed with the experimental data and with the observed shifts relative to the gas phase shows that the CCSD(T)/cc-pVQZ/SCIPCM and the hybrid CCSD(T)/cc-pVTZ//B3LYP/6-31+G(d,p)/SCIPCM approaches can be recommended to calculate reliable vibrational spectra in solution for medium size systems. © 2005 Elsevier B.V. All rights reserved.

Domaines: Chimie théorique et/ou physique

Didier Bégué, Philippe Carbonnière, V. Barone, Claude Pouchan. Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case. Chemical Physics Letters, 2005, 416 (4-6), pp.206-211. ⟨10.1016/j.cplett.2005.09.099⟩. ⟨hal-01598742⟩