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• W2048609531 startingPage "66" @default.
• W2048609531 abstract "We report a fully quantum mechanical simulation on the lowest n–π∗ excited state of the hydrated formaldehyde, by using the fragment molecular orbital (FMO) scheme. For a droplet cluster consisting of a formaldehyde molecule and 128 water molecules, the molecular dynamics (MD) simulation was directly carried out by the FMO-based Hartree–Fock/6-31G energy gradient. The FMO-MD run generated a series of configuration samples with geometrical fluctuation. These samples were then subjected to the excited state calculation of configuration interaction singles with perturbative doubles (CIS(D)) in the multilayer FMO (MLFMO) framework. The final estimation of the excitation energy was obtained to be 4.22 eV through averaging the MLFMO-CIS(D)/6-31G∗ energies." @default.
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• W2048609531 date "2007-03-01" @default.
• W2048609531 modified "2023-10-17" @default.
• W2048609531 title "A fully quantum mechanical simulation study on the lowest n–π∗ state of hydrated formaldehyde" @default.
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• W2048609531 doi "https://doi.org/10.1016/j.cplett.2007.02.016" @default.
• W2048609531 hasPublicationYear "2007" @default.
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