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We present very accurate quantum mechanical calculations of the three lowest S-states [1s(2)2s(2)((1)S(0)), 1s(2)2p(2)((1)S(0)), and 1s(2)2s3s((1)S(0))] 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 alpha(2) relativistic corrections (alpha is the fine structure constant; alpha=1/c, where c is the speed of light) and the alpha(3) quantum electrodynamics (QED) correction. We also estimated the alpha(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).

the journal of chemical physics

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