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• W2028933085 abstract "A method is presented for investigating the nature of inter- and intramolecular hydrogen bonding and is applied to the study of water, formic acid and pyruvic acid. The method utillizes INDO localized molecular orbitals (LMO's) of the fully geometry-optimized molecules. Changes in bond interference energies due to hydrogen bonding are found to provide a useful measure of relative hydrogen bond strengths. This approach is particularly useful for intra-molecular hydrogen bonding systems where the hydrogen bond energy is not simply obtainable from monomer-dimer energy differences. The coefficients of the LMO's provide a useful picture of the electron distribution within the hydrogen bond." @default.
• W2028933085 created "2016-06-24" @default.
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• W2028933085 date "1972-12-01" @default.
• W2028933085 modified "2023-10-16" @default.
• W2028933085 title "Localized orbital studies of hydrogen bonding. General approach and applications to water, formic acid, and pyruvic acid" @default.
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• W2028933085 doi "https://doi.org/10.1016/0009-2614(72)87103-3" @default.
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