Explicitly correlated Gaussian calculations of the {sup 2}P{sup o} Rydberg spectrum of the lithium atom

Journal Article · Sat Apr 07 04:00:00 EDT 2012 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3698584· OSTI ID:22047189

Bubin, Sergiy ^[1]; Adamowicz, Ludwik ^[2]

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1. Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)
2. 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, Journal Name: Journal of Chemical Physics Journal Issue: 13 Vol. 136; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
GAUSS FUNCTION
GAUSSIAN PROCESSES
LITHIUM
QUANTUM MECHANICS
RYDBERG STATES
SPECTRA
SPECTRAL SHIFT
VARIATIONAL METHODS
WAVE FUNCTIONS