Explicitly correlated Gaussian calculations of the {sup 2}P{sup o} Rydberg spectrum of the lithium atom
Journal Article
·
· Journal of Chemical Physics
- Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)
- Department of Chemistry and Biochemistry and Department of Physics, University of Arizona, Tucson, Arizona 85721 (United States)
Accurate quantum-mechanical nonrelativistic variational calculations are performed for the nine lowest members of the {sup 2}P{sup o} Rydberg series (1s{sup 2}np{sup 1}, n= 2, ..., 10) of the lithium atom. The effect of the finite nuclear mass is included in the calculations allowing for determining the isotopic shifts of the energy levels. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. The exponential parameters of the Gaussians are variationally optimized with the aid of the analytical energy gradient determined with respect to those parameters. The calculated state energies are compared with the available experimental data.
- OSTI ID:
- 22047189
- Journal Information:
- Journal of Chemical Physics, Vol. 136, Issue 13; Other Information: (c) 2012 American Institute of Physics; 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
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
Prediction of {sup 1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians
Journal Article
·
Sat Jan 15 00:00:00 EST 2011
· Physical Review. A
·
OSTI ID:22047189
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 00:00:00 EDT 2013
· Journal of Chemical Physics
·
OSTI ID:22047189
Prediction of {sup 1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians
Journal Article
·
Tue Jan 14 00:00:00 EST 2014
· Journal of Chemical Physics
·
OSTI ID:22047189