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 language | English |
|---|---|
| Article number | 044503 |
| Journal | Physical Review A - Atomic, Molecular, and Optical Physics |
| Volume | 84 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Oct 12 2011 |
| Externally published | Yes |
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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 - Atomic, Molecular, and Optical Physics, Vol. 84, No. 4, 044503, 12.10.2011.Research output: Contribution to journal › Article
}
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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UR - http://www.scopus.com/inward/citedby.url?scp=80053985003&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.84.044503
DO - 10.1103/PhysRevA.84.044503
M3 - Article
VL - 84
JO - Physical Review A
JF - Physical Review A
SN - 2469-9926
IS - 4
M1 - 044503
ER -