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
- Department of Chemistry, University of Rochester, Rochester, New York 14627 (United States)
- 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, Vol. 138, Issue 16; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Lower Rydberg {sup 2}D states of the lithium atom: Finite-nuclear-mass calculations with explicitly correlated Gaussian functions
Refinement of the experimental energy levels of higher {sup 2}D Rydberg states of the lithium atom with very accurate quantum mechanical calculations