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

Sergiy Bubin, Jacek Komasa, Monika Stanke, Ludwik Adamowicz

Research output: Contribution to journalArticle

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Abstract

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.

Original languageEnglish
Article number114109
JournalJournal of Chemical Physics
Volume132
Issue number11
DOIs
Publication statusPublished - 2010
Externally publishedYes

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Electrodynamics
quantum electrodynamics
electrodynamics
Isotopes
isotope effect
Hamiltonians
Ions
Wave functions
wave functions
Light velocity
ions
Boron
center of mass
boron
isotopes
fine structure
gradients
nuclei
energy
Electrons

ASJC Scopus subject areas

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

Cite this

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.

In: Journal of Chemical Physics, Vol. 132, No. 11, 114109, 2010.

Research output: Contribution to journalArticle

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