### 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 | |

Publication status | Published - Jan 14 2014 |

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### ASJC Scopus subject areas

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