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- W2073456443 abstract "Ab initio calculations using a minimal STO-3G basis set have been performed on the pairs of mixed dimers NH2OH–H2O and HOF–H2O, and on (NH2OH)2 and (HOF)2. Equilibrium structures and energies are reported and analyzed for each. It is found that all dimers have equilibrium open chain structures except (NH2OH)2, which exists as a cyclic dimer. Two stable dimer structures of comparable energies are found for the mixed dimer HOF–H2O which has HOF as the proton donor molecule, and for (HOF)2. In the entire series of dimers ROH–H2O and (ROH)2, calculated dimer properties are analyzed as a function of the substituent R, and correlations are made where possible." @default.
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- W2073456443 date "1972-09-01" @default.
- W2073456443 modified "2023-10-16" @default.
- W2073456443 title "Molecular Orbital Theory of the Hydrogen Bond. III. Dimers Containing NH2OH, H2O, HOF, and H2O" @default.
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- W2073456443 doi "https://doi.org/10.1063/1.1678509" @default.
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