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 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. Subject(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 \textit{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 \wn. The calculated value of the ground state dissociation energy, \textit{D}$_{0}$ = 1969 \wn is in excellent agreement with the experimental value of 1970(10) \wn [Oudejans and Miller, Chem. Phys. 239 (1998) 345]. Limitations of the morphing methodology and its potential applications will be discussed. Issue Date: 06/18/18 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: Conference Paper / Presentation Type: Text Language: English URI: http://hdl.handle.net/2142/100805 DOI: 10.15278/isms.2018.MK08 Other Identifier(s): MK08 Date Available in IDEALS: 2018-08-172018-12-12
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