title: Prediction of 2D Rydberg energy levels of 6Li and 7Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions.
abstract: Very accurate variational nonrelativistic finite-nuclear-mass calculations employing all-electron explicitly correlated Gaussian basis functions are carried out for six Rydberg (2)D states (1s(2)nd, n = 6, [ellipsis (horizontal)], 11) of the (7)Li and (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, ..., 6) and the calculated results for the higher states (n = 7, ..., 11) fitted with quantum-defect-like formulas are used to predict the energies of (2)D 1s(2)nd states for (7)Li and (6)Li with n up to 30.
authors: Department of Chemistry, University of Rochester, Rochester, New York 14627, USA.
authors: Sergiy
authors: S
authors: Bubin
authors: Keeper L
authors: KL
authors: Sharkey
authors: Ludwik
authors: L
authors: Adamowicz