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• W2891416510 abstract "Abstract The ground‐state energy and density of 4 low‐energy conformations of the formic acid dimer were calculated via partition density functional theory (PDFT). The differences between isolated and PDFT monomer densities display similar deformation patterns for primary and secondary hydrogen bonds (HBs) among all 4 dimers. In contrast, the partition potential shows no transferable features in the bonding regions. These observations highlight the global character of the partition potential and the cooperative effect that occurs when a dimer is bound via more than 1 HB. We also provide numerical confirmation of the intuitive (but unproven) observation that fragment deformation energies are larger for systems with larger binding energies." @default.
• W2891416510 created "2018-09-27" @default.
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• W2891416510 date "2018-10-17" @default.
• W2891416510 modified "2023-09-25" @default.
• W2891416510 title "Partition potential for hydrogen bonding in formic acid dimers" @default.
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• W2891416510 doi "https://doi.org/10.1002/qua.25814" @default.
• W2891416510 hasPublicationYear "2018" @default.
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