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- W4281727108 abstract "Five-dimensional morphed potentials have been generated for the prototype hydrogen-bonded H 2 O-HF and halogen-bonded H 2 O-F 2 . These determined morphed potentials formed the basis for modeling the dynamics of the complexes and predicting accurate intermolecular rovibrational frequencies. The discrepancy between previous experimental and ab initio predictions for the dissociation energy of the H 2 O-HF complex is discussed. Predictions based on the morphed potential and application of the Badger-Bauer rule give better estimates for the dissociation energy of the H 2 O-HF complex, that are in better agreement with the experimental prediction. It is found that the H 2 O-HF and H 2 O-F 2 complexes have similar equilibrium and ground state geometries. This is in agreement with recent developed canonical approaches to potential energy surfaces, which demonstrated that there are no fundamental distinctions between hydrogen and halogen bonds." @default.
- W4281727108 created "2022-06-13" @default.
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- W4281727108 date "2022-09-01" @default.
- W4281727108 modified "2023-10-18" @default.
- W4281727108 title "Hydrogen and halogen bonding in H2O-HF and H2O-F2 complexes" @default.
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- W4281727108 doi "https://doi.org/10.1016/j.chemphys.2022.111605" @default.
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