Abstract
Benchmark calculations of the total and transition energies of the four lowest S1 states of the beryllium atom are performed. The computational approach is based on variational calculations with finite mass of the nucleus. All-particle explicitly correlated Gaussian (ECG) functions are used to expand the total non-Born-Oppenheimer nonrelativistic wave functions and the ECG exponential parameters are optimized using the standard variational method. The leading relativistic and quantum electrodynamics energy corrections are calculated using the first-order perturbation theory. A comparison of the experimental transition frequencies with the ones calculated in this work shows excellent agreement. The deviations of 0.02-0.09cm-1 are well within the estimated error limits for the experimental values.
| Original language | English |
|---|---|
| Article number | 032504 |
| Journal | Physical Review A |
| Volume | 100 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - Sep 4 2019 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Ground and excited S 1 states of the beryllium atom. / Hornyák, István; Adamowicz, Ludwik; Bubin, Sergiy.
In: Physical Review A, Vol. 100, No. 3, 032504, 04.09.2019.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Ground and excited S 1 states of the beryllium atom
AU - Hornyák, István
AU - Adamowicz, Ludwik
AU - Bubin, Sergiy
PY - 2019/9/4
Y1 - 2019/9/4
N2 - Benchmark calculations of the total and transition energies of the four lowest S1 states of the beryllium atom are performed. The computational approach is based on variational calculations with finite mass of the nucleus. All-particle explicitly correlated Gaussian (ECG) functions are used to expand the total non-Born-Oppenheimer nonrelativistic wave functions and the ECG exponential parameters are optimized using the standard variational method. The leading relativistic and quantum electrodynamics energy corrections are calculated using the first-order perturbation theory. A comparison of the experimental transition frequencies with the ones calculated in this work shows excellent agreement. The deviations of 0.02-0.09cm-1 are well within the estimated error limits for the experimental values.
AB - Benchmark calculations of the total and transition energies of the four lowest S1 states of the beryllium atom are performed. The computational approach is based on variational calculations with finite mass of the nucleus. All-particle explicitly correlated Gaussian (ECG) functions are used to expand the total non-Born-Oppenheimer nonrelativistic wave functions and the ECG exponential parameters are optimized using the standard variational method. The leading relativistic and quantum electrodynamics energy corrections are calculated using the first-order perturbation theory. A comparison of the experimental transition frequencies with the ones calculated in this work shows excellent agreement. The deviations of 0.02-0.09cm-1 are well within the estimated error limits for the experimental values.
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U2 - 10.1103/PhysRevA.100.032504
DO - 10.1103/PhysRevA.100.032504
M3 - Article
AN - SCOPUS:85072586557
VL - 100
JO - Physical Review A
JF - Physical Review A
SN - 2469-9926
IS - 3
M1 - 032504
ER -