Compound-model morphed potential for the hydrogen bond HCN–HF

Rivera-Rivera, Luis A.

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https://hdl.handle.net/2142/100805 Copy

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

Date of Ingest

• 2018-08-17T16:09:48Z
• 2018-12-12T22:36:41Z

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

eng

Permalink

http://hdl.handle.net/2142/100805

DOI

10.15278/isms.2018.MK08

Copyright and License Information

Copyright 2018 Luis A. Rivera-Rivera

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