Journal Article

FZJ-2015-03573

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations

Lupieri, P.GRS* ; Ippoliti, E.FZJ* ; Altoè, P. ; Garavelli, M. ; Mwalaba, M. ; Carloni, P. (Corresponding Author)FZJ*

2010
American Chemical Society (ACS) Washington, DC

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Please use a persistent id in citations: doi:10.1021/ct100384f

Abstract: 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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Contributing Institute(s):

1. GRS (GRS)
2. Computational Biomedicine (IAS-5)

Research Program(s):

1. 899 - ohne Topic (POF2-899) (POF2-899)

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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