### 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 |
---|---|

Article number | 114109 |

Journal | Journal of Chemical Physics |

Volume | 132 |

Issue number | 11 |

DOIs | |

Publication status | Published - 2010 |

Externally published | Yes |

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### ASJC Scopus subject areas

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

### Cite this

*Journal of Chemical Physics*,

*132*(11), [114109]. https://doi.org/10.1063/1.3358999

**Isotope shifts of the three lowest S1 states of the B+ ion calculated with a finite-nuclear-mass approach and with relativistic and quantum electrodynamics corrections.** / Bubin, Sergiy; Komasa, Jacek; Stanke, Monika; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 132, no. 11, 114109. https://doi.org/10.1063/1.3358999

}

TY - JOUR

T1 - Isotope shifts of the three lowest S1 states of the B+ ion calculated with a finite-nuclear-mass approach and with relativistic and quantum electrodynamics corrections

AU - Bubin, Sergiy

AU - Komasa, Jacek

AU - Stanke, Monika

AU - Adamowicz, Ludwik

PY - 2010

Y1 - 2010

N2 - We present very accurate quantum mechanical calculations of the three lowest S -states [1 s2 2 s2 (1S0), 1 s2 2 p2 (1S 0), and 1 s2 2s3s (1S0)] of the two stable isotopes of the boron ion, 10B+ and 11B+. 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 α2 relativistic corrections (α is the fine structure constant; α=1/c, where c is the speed of light) and the α3 quantum electrodynamics (QED) correction. We also estimated the α4 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.

AB - We present very accurate quantum mechanical calculations of the three lowest S -states [1 s2 2 s2 (1S0), 1 s2 2 p2 (1S 0), and 1 s2 2s3s (1S0)] of the two stable isotopes of the boron ion, 10B+ and 11B+. 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 α2 relativistic corrections (α is the fine structure constant; α=1/c, where c is the speed of light) and the α3 quantum electrodynamics (QED) correction. We also estimated the α4 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.

UR - http://www.scopus.com/inward/record.url?scp=77949743300&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77949743300&partnerID=8YFLogxK

U2 - 10.1063/1.3358999

DO - 10.1063/1.3358999

M3 - Article

VL - 132

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 11

M1 - 114109

ER -