DOI: 10.1063/1.1682034. Use of Pade approximants in the construction of diabatic potential energy curves for ionic molecules

Use of Pade approximants in the construction of diabatic potential energy curves for ionic molecules

10.1063/1.1682034

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

For most ionic molecules, sufficient experimental information is not available for the construction of an RKR potential curve; thus, model potentials have been employed which use some of the experimental information in their construction (e.g., Born-Mayer and Rittner potentials). In this paper, we present a simple method for constructing model potential curves which allows one to use all the available experimental information and to easily incorporate new information as it becomes available. This method, employing a Padé approximant technique, is capable of predicting the value of higher Dunham coefficients to within experimental accuracy from a knowledge of the lower ones. Consequently, it also predicts some spectroscopic properties from a knowledge of other data to much better accuracy than the Rittner or Born-Mayer models.

Bibliography

Jordan, K. D., Kinsey, J. L., & Silbey, R. (1974). Use of Pade approximants in the construction of diabatic potential energy curves for ionic molecules. The Journal of Chemical Physics, 61(3), 911â917.

Authors 3

K. D. Jordan (first)
J. L. Kinsey (additional)
R. Silbey (additional)

References 47 Referenced 72

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Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 4:23 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:44 a.m.)
Indexed	1 week, 1 day ago (Aug. 20, 2025, 9:18 a.m.)
Issued	51 years ago (Aug. 1, 1974)
Published	51 years ago (Aug. 1, 1974)
Published Print	51 years ago (Aug. 1, 1974)

Funders 0

None

BibTeX

@article{Jordan_1974, title={Use of Pade approximants in the construction of diabatic potential energy curves for ionic molecules}, volume={61}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1682034}, DOI={10.1063/1.1682034}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jordan, K. D. and Kinsey, J. L. and Silbey, R.}, year={1974}, month=aug, pages={911–917} }

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