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- W2023200813 abstract "An extension of our combined procedure to determine a complete quartic force field and to resolve a vibrational problem thanks to a variational treatment is proposed for quantitative calculations of vibrational spectra in solution. Energies and gradients are obtained through a polarizable continuum model (PCM), the so-called self-consistent isodensity (SCI)-PCM. We present in this paper new experimental results dealing with formaldehyde in solution in cyclohexane, chloroform, THF, acetonitrile, DMSO and water; the obtained vibrational spectra are then compared with CCSD(T)/cc-pVQZ calculations. In addition, density functional theory (DFT) calculations have been carried out with the aim of both anticipating and positioning these approaches for larger sized molecules." @default.
- W2023200813 created "2016-06-24" @default.
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- W2023200813 date "2006-06-01" @default.
- W2023200813 modified "2023-10-06" @default.
- W2023200813 title "New Theoretical and Experimental Infrared Results on Formaldehyde in Solution" @default.
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- W2023200813 doi "https://doi.org/10.1021/jp061572u" @default.
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