## Abstract

We present very accurate quantum mechanical calculations of the three lowest S -states [1 s^{2} 2 s^{2} (^{1}S_{0}), 1 s^{2} 2 p^{2} (^{1}S _{0}), and 1 s_{2} 2s3s (^{1}S0)] of the two stable isotopes of the boron ion, ^{10}B^{+} and ^{11}B^{+}. At the nonrelativistic level the calculations have been performed with the Hamiltonian that explicitly includes the finite mass of the nucleus as it was obtained by a rigorous separation of the center-of-mass motion from the laboratory frame Hamiltonian. The spatial part of the nonrelativistic wave function for each state was expanded in terms of 10 000 all-electron explicitly correlated Gaussian functions. The nonlinear parameters of the Gaussians were variationally optimized using a procedure involving the analytical energy gradient determined with respect to the nonlinear parameters. The nonrelativistic wave functions of the three states were subsequently used to calculate the leading α^{2} relativistic corrections (α is the fine structure constant; α=1/c, where c is the speed of light) and the α^{3} quantum electrodynamics (QED) correction. We also estimated the α^{4} QED correction by calculating its dominant component. A comparison of the experimental transition frequencies with the frequencies obtained based on the energies calculated in this work shows an excellent agreement. The discrepancy is smaller than 0.4 cm-1.

Original language | English (US) |
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Article number | 114109 |

Journal | Journal of Chemical Physics |

Volume | 132 |

Issue number | 11 |

DOIs | |

State | Published - Mar 26 2010 |

## ASJC Scopus subject areas

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