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