Compound-model morphed potential for the hydrogen bond HCN–HF
Rivera-Rivera, Luis A.
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https://hdl.handle.net/2142/100805
Description
Title
Compound-model morphed potential for the hydrogen bond HCN–HF
Author(s)
Rivera-Rivera, Luis A.
Contributor(s)
Bevan, John W.
Lucchese, Robert R.
Issue Date
2018-06-18
Keyword(s)
Clusters/Complexes
Abstract
A five-dimensional 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. Five morphing parameters only are optimized correcting for inadequacies in the underlying ab initio potentials. The morphing transformation utilized a rotationally resolved spectroscopic database composed of microwave and infrared spectroscopic information. Band origin fundamental vibrational frequencies in HCN-HF are fitted to an average absolute error of 0.006 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]. Limitations of the morphing methodology and its potential applications will be discussed.
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