Prediction of {sup 1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians
Journal Article
·
· Journal of Chemical Physics
- Department of Chemistry, University of Rochester, Rochester, New York 14627 (United States)
- Department of Chemistry and Biochemistry and Department of Physics, University of Arizona, Tucson, Arizona 85721 (United States)
Benchmark variational calculations are performed for the seven lowest 1s{sup 2}2s np ({sup 1}P), n = 2…8, states of the beryllium atom. The calculations explicitly include the effect of finite mass of {sup 9}Be nucleus and account perturbatively for the mass-velocity, Darwin, and spin-spin relativistic corrections. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. Basis sets of up to 12 500 optimized Gaussians are used. The maximum discrepancy between the calculated nonrelativistic and experimental energies of 1s{sup 2}2s np ({sup 1}P) →1s{sup 2}2s{sup 2} ({sup 1}S) transition is about 12 cm{sup −1}. The inclusion of the relativistic corrections reduces the discrepancy to bellow 0.8 cm{sup −1}.
- OSTI ID:
- 22253632
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 2 Vol. 140; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
{sup 1}D states of the beryllium atom: Quantum mechanical nonrelativistic calculations employing explicitly correlated Gaussian functions
Lower Rydberg {sup 2}D states of the lithium atom: Finite-nuclear-mass calculations with explicitly correlated Gaussian functions
Explicitly correlated Gaussian calculations of the {sup 2}P{sup o} Rydberg spectrum of the lithium atom
Journal Article
·
Sat Oct 15 00:00:00 EDT 2011
· Physical Review. A
·
OSTI ID:22093417
Lower Rydberg {sup 2}D states of the lithium atom: Finite-nuclear-mass calculations with explicitly correlated Gaussian functions
Journal Article
·
Fri Jan 14 23:00:00 EST 2011
· Physical Review. A
·
OSTI ID:21529066
Explicitly correlated Gaussian calculations of the {sup 2}P{sup o} Rydberg spectrum of the lithium atom
Journal Article
·
Sat Apr 07 00:00:00 EDT 2012
· Journal of Chemical Physics
·
OSTI ID:22047189