TY - JOUR

T1 - 1D states of the beryllium atom

T2 - Quantum mechanical nonrelativistic calculations employing explicitly correlated Gaussian functions

AU - Sharkey, Keeper L.

AU - Bubin, Sergiy

AU - Adamowicz, Ludwik

PY - 2011/10/12

Y1 - 2011/10/12

N2 - 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.

AB - 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.

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U2 - 10.1103/PhysRevA.84.044503

DO - 10.1103/PhysRevA.84.044503

M3 - Article

AN - SCOPUS:80053985003

SN - 1050-2947

VL - 84

JO - Physical Review A - Atomic, Molecular, and Optical Physics

JF - Physical Review A - Atomic, Molecular, and Optical Physics

IS - 4

M1 - 044503

ER -