Prediction of {sup 2}D Rydberg energy levels of {sup 6}Li and {sup 7}Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions

Journal Article · Sun Apr 28 04:00:00 EDT 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4801855· OSTI ID:22105492

Bubin, Sergiy ^[1]; Sharkey, Keeper L. ^[2]; Adamowicz, Ludwik ^[2]

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1. Department of Chemistry, University of Rochester, Rochester, New York 14627 (United States)
2. Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721 (United States)

Very accurate variational nonrelativistic finite-nuclear-mass calculations employing all-electron explicitly correlated Gaussian basis functions are carried out for six Rydberg {sup 2}D states (1s{sup 2}nd, n= 6, Horizontal-Ellipsis , 11) of the {sup 7}Li and {sup 6}Li isotopes. The exponential parameters of the Gaussian functions are optimized using the variational method with the aid of the analytical energy gradient determined with respect to these parameters. The experimental results for the lower states (n= 3, Horizontal-Ellipsis , 6) and the calculated results for the higher states (n= 7, Horizontal-Ellipsis , 11) fitted with quantum-defect-like formulas are used to predict the energies of {sup 2}D 1s{sup 2}nd states for {sup 7}Li and {sup 6}Li with n up to 30.

• OSTI ID: 22105492
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 138; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
DEFECTS
ELECTRONS
FORECASTING
GAUSS FUNCTION
LITHIUM
LITHIUM 6
LITHIUM 7
QUANTUM MECHANICS
RYDBERG STATES
VARIATIONAL METHODS