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Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics
Jacob Kongsted1, Anders Osted, Kurt V Mikkelsen
1Department of Chemistry, H. C. Orsted Institute, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen O, Denmark. kongsted@theory.ki.ku.dk
Abstract:
We present a study of the blueshift of the n-->pi* electronic transition in formaldehyde in aqueous solution using a combined coupled cluster/molecular mechanics model including mutual polarization effects in the Hamiltonian. In addition, we report ground and excited state dipole moments. Configurations are generated from molecular dynamics simulations with two different force fields, one with and one without an explicit polarization contribution. A statistical analysis using 1200 configurations is presented. Effects of explicit polarization contributions are found to be significant. It is found that the main difference in the effects on the excitation energies arises from the fact that the two force fields result in different liquid structures, and thus a different set of configurations is generated for the coupled cluster/molecular mechanics calculations.