Files in this item

FilesDescriptionFormat

application/pdf

application/pdf1090724.pdf (697kB)
PresentationPDF

application/pdf

application/pdf2972.pdf (19kB)
AbstractPDF

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.
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:2018-08-17
2018-12-12


This item appears in the following Collection(s)

Item Statistics