DOI: 10.1063/1.433903. The potential energy curves of the <i>X</i> 1Σ+ and <i>A</i> 1Σ+ states of LiH

The potential energy curves of the X 1Σ+ and A 1Σ+ states of LiH

10.1063/1.433903

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

As an important intermediate step in a long-term project to fully understand the spectroscopy of the three lowest singlet states of LiH, (X 1Σ+, A 1Σ+, and B 1Π), we have constructed accurate hybrid potential energy curves for the X1Σ+ and A1Σ+ states to complement earlier work on the B1Π state. In each case the known Rydberg–Klein–Rees (RKR) for low vibrational levels was joined to the long-range region of the potential (represented by new C6, C8, and C10 coefficients reported herein) fixed by the accurately known dissociation limits. The joining was obtained by scaling slightly the ab initio results of Docken and Hinze in the region of interpolation. Extrapolation to smaller distance was also done using ab initio results.

Bibliography

Stwalley, W. C., Zemke, W. T., Way, K. R., Li, K. C., & Proctor, T. R. (1977). The potential energy curves of the Xâ1Î£+ and Aâ1Î£+ states of LiH. The Journal of Chemical Physics, 66(12), 5412â5415.

Authors 5

William C. Stwalley (first)
Warren T. Zemke (additional)
Kermit R. Way (additional)
Kwong C. Li (additional)
Timothy R. Proctor (additional)

References 29 Referenced 58

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{'key': '2024020915412898800_r2a'}
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{'key': '2024020915412898800_r4', 'first-page': '223', 'volume': '10', 'year': '1976', 'journal-title': 'Intl. J. Quantum Chem. S'} / Intl. J. Quantum Chem. S (1976)
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{'key': '2024020915412898800_r6a'}
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{'key': '2024020915412898800_r6e'}
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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 5:23 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:32 a.m.)
Indexed	2 months, 1 week ago (June 20, 2025, 3:42 p.m.)
Issued	48 years, 2 months ago (June 15, 1977)
Published	48 years, 2 months ago (June 15, 1977)
Published Print	48 years, 2 months ago (June 15, 1977)

Funders 0

None

BibTeX

@article{Stwalley_1977, title={The potential energy curves of the X 1Σ+ and A 1Σ+ states of LiH}, volume={66}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.433903}, DOI={10.1063/1.433903}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Stwalley, William C. and Zemke, Warren T. and Way, Kermit R. and Li, Kwong C. and Proctor, Timothy R.}, year={1977}, month=jun, pages={5412–5415} }

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