Ground and excited S 1 states of the beryllium atom

István Hornyák; Ludwik Adamowicz; Sergiy Bubin

doi:10.1103/PhysRevA.100.032504

Ground and excited S 1 states of the beryllium atom

István Hornyák
, Ludwik Adamowicz
, Sergiy Bubin

Department of Physics

Nazarbayev University
University of Arizona

Research output: Contribution to journal › Article › peer-review

26 Citations (Scopus)

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	https://doi.org/10.1103/PhysRevA.100.032504
Publication status	Published - Sept 4 2019

Funding

This work was partially supported by the Ministry of Education and Science of Kazakhstan (state-targeted program “Center of Excellence for Fundamental and Appied Physics” No. BR05236454) as well as Nazarbayev University faculty development grant (No. 090118FD5345). L.A. acknowledges support by the National Science Foundation grant No. 1856702.

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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10.1103/PhysRevA.100.032504

Cite this

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title = "Ground and excited S 1 states of the beryllium atom",

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.",

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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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Ground and excited S 1 states of the beryllium atom

Abstract

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