### Abstract

Benchmark variational calculations are performed for the seven lowest 1s^{2}2s np (^{1}P), n 28, states of the beryllium atom. The calculations explicitly include the effect of finite mass of ^{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 12500 optimized Gaussians are used. The maximum discrepancy between the calculated nonrelativistic and experimental energies of 1s^{2}2s np (^{1}P) →1s^{2}2s^{2} (^{1}S) transition is about 12 cm^{-1}. The inclusion of the relativistic corrections reduces the discrepancy to bellow 0.8 cm^{-1}.

Original language | English (US) |
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Article number | 024301 |

Journal | The Journal of Chemical Physics |

Volume | 140 |

Issue number | 2 |

DOIs | |

State | Published - Jan 14 2014 |

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### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

### Cite this

**Prediction of ^{1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians.** / Bubin, Sergiy; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

}

TY - JOUR

T1 - Prediction of 1P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians

AU - Bubin, Sergiy

AU - Adamowicz, Ludwik

PY - 2014/1/14

Y1 - 2014/1/14

N2 - Benchmark variational calculations are performed for the seven lowest 1s22s np (1P), n 28, states of the beryllium atom. The calculations explicitly include the effect of finite mass of 9Be 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 12500 optimized Gaussians are used. The maximum discrepancy between the calculated nonrelativistic and experimental energies of 1s22s np (1P) →1s22s2 (1S) transition is about 12 cm-1. The inclusion of the relativistic corrections reduces the discrepancy to bellow 0.8 cm-1.

AB - Benchmark variational calculations are performed for the seven lowest 1s22s np (1P), n 28, states of the beryllium atom. The calculations explicitly include the effect of finite mass of 9Be 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 12500 optimized Gaussians are used. The maximum discrepancy between the calculated nonrelativistic and experimental energies of 1s22s np (1P) →1s22s2 (1S) transition is about 12 cm-1. The inclusion of the relativistic corrections reduces the discrepancy to bellow 0.8 cm-1.

UR - http://www.scopus.com/inward/record.url?scp=84892607141&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84892607141&partnerID=8YFLogxK

U2 - 10.1063/1.4858275

DO - 10.1063/1.4858275

M3 - Article

AN - SCOPUS:84892607141

VL - 140

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

M1 - 024301

ER -