{sup 1}D states of the beryllium atom: Quantum mechanical nonrelativistic calculations employing explicitly correlated Gaussian functions

Journal Article · Sat Oct 15 04:00:00 EDT 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.84.044503· OSTI ID:22093417

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

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1. Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721 (United States)
2. Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)

Very accurate finite-nuclear-mass variational nonrelativistic calculations are performed for the lowest five {sup 1}D states (1s{sup 2} 2p{sup 2}, 1s{sup 2} 2s{sup 1} 3d{sup 1}, 1s{sup 2} 2s{sup 1} 4d{sup 1}, 1s{sup 2} 2s{sup 1} 5d{sup 1}, and 1s{sup 2} 2s{sup 1} 6d{sup 1}) of the beryllium atom ({sup 9}Be). The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. The exponential parameters of the Gaussians are optimized using the variational method with the aid of the analytical energy gradient determined with respect to those parameters. The calculations exemplify the level of accuracy that is now possible with Gaussians in describing bound states of a four-electron system where some of the electrons are excited into higher angular states.

• OSTI ID: 22093417
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 4 Vol. 84; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
ATOMS
BERYLLIUM
BERYLLIUM 9
BOUND STATE
D STATES
ELECTRONS
EXCITED STATES
GAUSS FUNCTION
MASS
QUANTUM MECHANICS
VARIATIONAL METHODS
WAVE FUNCTIONS