Prediction of {sup 1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians
Abstract
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}.
- Authors:
-
- 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)
- Publication Date:
- OSTI Identifier:
- 22253632
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 140; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BERYLLIUM; BERYLLIUM 9; ENERGY LEVELS; GAUSS FUNCTION; INCLUSIONS; RELATIVISTIC RANGE; SPIN; VARIATIONAL METHODS; WAVE FUNCTIONS
Citation Formats
Bubin, Sergiy, and Adamowicz, Ludwik. Prediction of {sup 1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians. United States: N. p., 2014.
Web. doi:10.1063/1.4858275.
Bubin, Sergiy, & Adamowicz, Ludwik. Prediction of {sup 1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians. United States. https://doi.org/10.1063/1.4858275
Bubin, Sergiy, and Adamowicz, Ludwik. 2014.
"Prediction of {sup 1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians". United States. https://doi.org/10.1063/1.4858275.
@article{osti_22253632,
title = {Prediction of {sup 1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians},
author = {Bubin, Sergiy and Adamowicz, Ludwik},
abstractNote = {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}.},
doi = {10.1063/1.4858275},
url = {https://www.osti.gov/biblio/22253632},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 2,
volume = 140,
place = {United States},
year = {Tue Jan 14 00:00:00 EST 2014},
month = {Tue Jan 14 00:00:00 EST 2014}
}