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- W4255258597 abstract "We have previously determined an analytical ab initio six-dimensional potential energy surface for the HF dimer, and in the present paper we use this potential with the HF bond lengths held fixed in a full (four-dimensional) close-coupling calculation to determine the energies of 18 low-lying vibrational states. These vibrational states involve the intermolecular stretch ν4, the transbend tunneling vibration ν5, and the torsion ν6. As well as determining tunneling energies up to 5ν5 = 341 cm−1, we determine ν4 = 122 cm−1, 2ν4 = 236 cm−1, 3ν4 = 342 cm−1, ν6 = 378 cm−1 and ν4 + ν6 = 491 cm−1,together with the tunneling splittings in all these states. A strong perturbation between 4ν5 and ν4 + 2ν5 is found for this ab initio potential. Making allowance for the HF stretching zero-point energy, we determine the dissociation energy D0 as 1012 cm−1. We hope that these energies provide benchmark vibrational energies for this ab initio surface for the purpose of testing the accuracy of other more-approximate calculations.We also hope that our results will be of help in assigning experimental spectra and in identifying perturbations." @default.
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- W4255258597 date "1991-01-01" @default.
- W4255258597 modified "2023-09-27" @default.
- W4255258597 title "An ab initio close-coupling calculation of the lower vibrational energies of the HF dimer" @default.
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- W4255258597 doi "https://doi.org/10.1016/0009-2614(91)90026-6" @default.
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