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- W1969927281 abstract "High-level electronic structure calculation has been performed on the hydrogen-bond complexes of the neutral noble-gas molecules, HArF, HKrF, and HXeF with hydrogen fluoride. Hydrogen bonding from either the hydrogen or the fluorine sides was considered. Very strongly bonding strengths (13–18 kcal/mol) were predicted for the fluorine-side complexes while those of the hydrogen-side complexes were found to be normal for polar neutral molecules. Large increases (409 and 364 cm−1) of the H–Ar and H–Kr stretching frequencies were predicted for HArF⋯HF and HKrF⋯HF complexes. The complexation was found to decrease the dissociation barriers of HNgF along the bending coordinates by approximately 20 kcal/mol." @default.
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- W1969927281 date "2004-01-01" @default.
- W1969927281 modified "2023-10-18" @default.
- W1969927281 title "Strong hydrogen bonding between neutral noble-gas molecules (HNgF, Ng=Ar, Kr, and Xe) and hydrogen fluoride: a theoretical study" @default.
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- W1969927281 doi "https://doi.org/10.1016/j.cplett.2003.11.076" @default.
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