TY  - JOUR
AU  - Lupieri, Paola
AU  - Ippoliti, Emiliano
AU  - Altoè, Piero
AU  - Garavelli, Marco
AU  - Mwalaba, M.
AU  - Carloni, Paolo
TI  - Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations
JO  - Journal of chemical theory and computation
VL  - 6
IS  - 11
SN  - 1549-9626
CY  - Washington, DC
PB  - American Chemical Society (ACS)
M1  - FZJ-2015-03573
SP  - 3403 - 3409
PY  - 2010
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000283884300013
DO  - DOI:10.1021/ct100384f
UR  - https://juser.fz-juelich.de/record/201268
ER  -