DOI: 10.1063/1.438090. The electronic structure and spectra of the X 1Σ+g and A 1Σ+u states of Li2

The electronic structure and spectra of the X 1Σ+g and A 1Σ+u states of Li2

10.1063/1.438090

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The potential energy curves for the X 1Σ+g and the A 1Σ+u states of Li2 have been calculated on the single configuration Hartree–Fock–Roothaan (HF) level, and on the multiconfiguration self-consistent-field (MCSCF) level. The MCSCF results give binding energies De (X 1Σ+g) =8297 cm−1 and De (A 1Σ+u) =9299 cm−1; a semiempirical scaling which reproduces the experimental vibrational energy level spacings suggests ’’most-likely’’ dissociation energies De′ (X 1Σ+g=8450±100 cm−1 and De′ (A (1Σ+u) =9400±100 cm−1.

Bibliography

Konowalow, D. D., & Olson, M. L. (1979). The electronic structure and spectra of the Xâ1Î£+g and Aâ1Î£+u states of Li2. The Journal of Chemical Physics, 71(1), 450â457.

Authors 2

Daniel D. Konowalow (first)
Mark L. Olson (additional)

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 4:39 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 3:13 p.m.)
Indexed	1 year ago (Aug. 2, 2024, 7:15 a.m.)
Issued	46 years, 2 months ago (July 1, 1979)
Published	46 years, 2 months ago (July 1, 1979)
Published Print	46 years, 2 months ago (July 1, 1979)

Funders 0

None

BibTeX

@article{Konowalow_1979, title={The electronic structure and spectra of the X 1Σ+g and A 1Σ+u states of Li2}, volume={71}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.438090}, DOI={10.1063/1.438090}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Konowalow, Daniel D. and Olson, Mark L.}, year={1979}, month=jul, pages={450–457} }

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  "abstract": "<jats:p>The potential energy curves for the X\u20091\u03a3+g and the A\u20091\u03a3+u states of Li2 have been calculated on the single configuration Hartree\u2013Fock\u2013Roothaan (HF) level, and on the multiconfiguration self-consistent-field (MCSCF) level. The MCSCF results give binding energies De (X\u20091\u03a3+g) =8297 cm\u22121 and De (A\u20091\u03a3+u) =9299 cm\u22121; a semiempirical scaling which reproduces the experimental vibrational energy level spacings suggests \u2019\u2019most-likely\u2019\u2019 dissociation energies De\u2032 (X\u20091\u03a3+g=8450\u00b1100 cm\u22121 and De\u2032 (A\u2009 (1\u03a3+u) =9400\u00b1100 cm\u22121.</jats:p>",
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