Extrapolation properties of the Morse-Long Range potential at large internuclear distances

The accuracy of the potential energy curves for diatomic molecules determined from experimental data is confirmed empirically with numerous examples in the literature. Usually PECs are determined from a limited set of experimental data and this in turns limits the range of internuclear distances whe...

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Bibliographic Details
Published in:Journal of molecular spectroscopy 2023-07, Vol.396, p.111811, Article 111811
Main Authors: Sinanaj, A., Pashov, A.
Format: Article
Language:English
Subjects:
Diatomic molecules
Dissociation energy
Long range extrapolation
Potential curves
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Summary:The accuracy of the potential energy curves for diatomic molecules determined from experimental data is confirmed empirically with numerous examples in the literature. Usually PECs are determined from a limited set of experimental data and this in turns limits the range of internuclear distances where the shape of the potential is unambiguously fixed. While the uncertainty for interpolation could be assessed, the extrapolation is usually questionable and needs careful analyses. The Morse/Long-Range potential (Le Roy and Henderson, 2007) has been reported to have a built in long-range asymptotic behavior and therefore it is plausible to expect that one can expect good extrapolation properties and even possibility to determine important molecular parameters like De or/and Cm from limited set of experimental data. In this contribution we undertake a systematic study which confirms these expectations in the case of Ca2 ground state. [Display omitted] •Experimental potential curves.•Direct potential fits.•Analytic potentials.•Extrapolation at large internuclear distances.
ISSN:0022-2852
1096-083X
DOI:10.1016/j.jms.2023.111811