title: Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car-Parrinello and TDDFT/CASPT2 Calculations.
abstract: 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.
authors.affiliation: German Research School for Simulation Sciences GmbH, 52425 Jülich and RWTH Aachen, Germany, SISSA, via Bonomea 265, 34136 Trieste, Italy, Department of Chemistry "G. Ciamician", University of Bologna, via Selmi 2, I-40126 Bologna, Italy, International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34151 Trieste, Italy, and Democritos Modeling Center for Research in Atomistic Simulation, via Bonomea 265, 34136 Trieste, Italy.
authors.forename: Paola
authors.initials: P
authors.lastname: Lupieri
authors.affiliation: German Research School for Simulation Sciences GmbH, 52425 Jülich and RWTH Aachen, Germany, SISSA, via Bonomea 265, 34136 Trieste, Italy, Department of Chemistry "G. Ciamician", University of Bologna, via Selmi 2, I-40126 Bologna, Italy, International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34151 Trieste, Italy, and Democritos Modeling Center for Research in Atomistic Simulation, via Bonomea 265, 34136 Trieste, Italy.
authors.forename: Emiliano
authors.initials: E
authors.lastname: Ippoliti
authors.affiliation: German Research School for Simulation Sciences GmbH, 52425 Jülich and RWTH Aachen, Germany, SISSA, via Bonomea 265, 34136 Trieste, Italy, Department of Chemistry "G. Ciamician", University of Bologna, via Selmi 2, I-40126 Bologna, Italy, International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34151 Trieste, Italy, and Democritos Modeling Center for Research in Atomistic Simulation, via Bonomea 265, 34136 Trieste, Italy.
authors.forename: Piero
authors.initials: P
authors.lastname: Altoè
authors.affiliation: German Research School for Simulation Sciences GmbH, 52425 Jülich and RWTH Aachen, Germany, SISSA, via Bonomea 265, 34136 Trieste, Italy, Department of Chemistry "G. Ciamician", University of Bologna, via Selmi 2, I-40126 Bologna, Italy, International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34151 Trieste, Italy, and Democritos Modeling Center for Research in Atomistic Simulation, via Bonomea 265, 34136 Trieste, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Garavelli
authors.affiliation: German Research School for Simulation Sciences GmbH, 52425 Jülich and RWTH Aachen, Germany, SISSA, via Bonomea 265, 34136 Trieste, Italy, Department of Chemistry "G. Ciamician", University of Bologna, via Selmi 2, I-40126 Bologna, Italy, International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34151 Trieste, Italy, and Democritos Modeling Center for Research in Atomistic Simulation, via Bonomea 265, 34136 Trieste, Italy.
authors.forename: M
authors.initials: M
authors.lastname: Mwalaba
authors.affiliation: German Research School for Simulation Sciences GmbH, 52425 Jülich and RWTH Aachen, Germany, SISSA, via Bonomea 265, 34136 Trieste, Italy, Department of Chemistry "G. Ciamician", University of Bologna, via Selmi 2, I-40126 Bologna, Italy, International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34151 Trieste, Italy, and Democritos Modeling Center for Research in Atomistic Simulation, via Bonomea 265, 34136 Trieste, Italy.
authors.forename: Paolo
authors.initials: P
authors.lastname: Carloni