| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9577216 | Chemical Physics Letters | 2005 | 6 Pages |
Abstract
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.
Related Topics
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Physical and Theoretical Chemistry
Authors
Didier Begue, Philippe Carbonniere, Vincenzo Barone, Claude Pouchan,