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

Keeper L. Sharkey, Sergiy Bubin, Ludwik Adamowicz

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3 Citations (Scopus)

Abstract

Very accurate finite-nuclear-mass variational nonrelativistic calculations are performed for the lowest five 1D states (1s22p2, 1s22s13d1, 1s22s14d1, 1s22s15d1, and 1s22s16d1) of the beryllium atom (9Be). 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.

Original languageEnglish (US)
Article number044503
JournalPhysical Review A
Volume84
Issue number4
DOIs
StatePublished - Oct 12 2011

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beryllium
atoms
electrons
wave functions
gradients
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

1D states of the beryllium atom : Quantum mechanical nonrelativistic calculations employing explicitly correlated Gaussian functions. / Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik.

In: Physical Review A, Vol. 84, No. 4, 044503, 12.10.2011.

Research output: Contribution to journalArticle

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