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- W2893600454 abstract "A 5-D compound-model morphed potential has been generated for the prototype hydrogen-bonded dimer HCN⋯HF. The potential includes the intermolecular degree of freedom and the HF stretching vibration. Only five morphing parameters are optimised, correcting for inadequacies in the underlying ab initio potentials. Band origin fundamental vibrational frequencies are fitted to an average absolute error of 0.01 cm−1. The calculated value of the ground state dissociation energy, D0 = 1969 cm−1, is in excellent agreement with the experimental value of 1970(10) cm−1 [Oudejans and Miller, Chem. Phys. 239 (1998) 345]. Additional vibrational frequencies are predicted with an average absolute error of 1.61 cm−1. Application of the morphing methodology to characterise hydrogen-bonded complexes is discussed." @default.
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- W2893600454 date "2018-09-26" @default.
- W2893600454 modified "2023-10-18" @default.
- W2893600454 title "Compound-model morphed potential for the hydrogen bond HCN⋯HF" @default.
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- W2893600454 doi "https://doi.org/10.1080/00268976.2018.1527046" @default.
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