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Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations

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journal contribution
posted on 09.11.2010, 00:00 by Paola Lupieri, Emiliano Ippoliti, Piero Altoè, Marco Garavelli, M. Mwalaba, Paolo Carloni
We present Car−Parrinello and Car−Parrinello/molecular mechanics simulations of the structural, vibrational, and electronic properties of formaldehyde in water. The calculated properties of the molecule reproduce experimental values and previous calculations. The n → π* excitation energy, calculated with TDDFT and CASPT2, agrees with experimental data. In particular, it shows a blue shift on going from the gas phase to aqueous solution. Temperature and wave function polarization contributions have been disentangled.