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| Hauptseite > Publikationsdatenbank > Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations > print |
| Hauptseite > Publikationsdatenbank > Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations > print |
| 001 | 201268 | ||
| 005 | 20240625095112.0 | ||
| 024 | 7 | _ | |2 doi |a 10.1021/ct100384f |
| 024 | 7 | _ | |2 ISSN |a 1549-9618 |
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| 100 | 1 | _ | |0 P:(DE-HGF)0 |a Lupieri, Paola |b 0 |
| 245 | _ | _ | |a Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations |
| 260 | _ | _ | |a Washington, DC |b American Chemical Society (ACS) |c 2010 |
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| 520 | _ | _ | |a 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. |
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| 773 | _ | _ | |0 PERI:(DE-600)2166976-4 |a 10.1021/ct100384f |g Vol. 6, no. 11, p. 3403 - 3409 |n 11 |p 3403 - 3409 |t Journal of chemical theory and computation |v 6 |x 1549-9626 |y 2010 |
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