%0 Journal Article
%A Lupieri, Paola
%A Ippoliti, Emiliano
%A Altoè, Piero
%A Garavelli, Marco
%A Mwalaba, M.
%A Carloni, Paolo
%T Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations
%J Journal of chemical theory and computation
%V 6
%N 11
%@ 1549-9626
%C Washington, DC
%I American Chemical Society (ACS)
%M FZJ-2015-03573
%P 3403 - 3409
%D 2010
%X We present Car-Parrinello and Car-Parrinello/molecular mechanics simulations of the structural, vibrational, and electronic properties of formaldehyde in water. The calculatedproperties 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000283884300013
%R 10.1021/ct100384f
%U https://juser.fz-juelich.de/record/201268