Fine structure of the doublet P levels of boron
Nasiri S. Tumakov D. Stanke M. Kȩdziorski A. Adamowicz L. Bubin S.
October 2024American Physical Society
Physical Review Research
2024#6Issue 4
We report high-accuracy calculations of the ground and the lowest eight excited Po2 states of the two stable isotopes of the boron atom, B10 and B11, as well as of the boron atom with an infinite nuclear mass ∞B. The nonrelativistic wave function of each of the states is generated in an independent variational calculation by expanding it in terms of a large number, 12000-17000, of all-electron explicitly correlated Gaussian (ECG) functions whose nonlinear parameters are extensively optimized with a procedure that employs analytic energy gradient determined with respect to these parameters. These highly accurate wave functions are used to compute the fine-structure splittings using the first order of the perturbation theory (∼α2), where α is the fine-structure constant, which are then corrected for the electron magnetic moment anomaly (∼α3). As the nonrelativistic Hamiltonian explicitly depends on the mass of the nucleus, the recoil corrections up to the order of α2 are automatically accounted for in the fine-structure calculations. Furthermore, the off-diagonal corrections to the fine structure (∼α4) are estimated using the multireference methods based on one-electron Gaussian orbitals. The results obtained in this paper are considerably more accurate than those available in the literature. Moreover, we report accurate splittings for a number of excited Po2 states, for which there have been no reliable experimental or theoretical data at all. The calculated values presented in this paper may serve as a valuable guide for future experimental measurements of the fine structure of the boron atom. As the fine structure of an atom provides a spectral signature that can facilitate atoms detection, our data can also aid the search for trace amounts of boron in the interstellar medium.
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Department of Physics, Nazarbayev University, Astana, 010000, Kazakhstan
Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University, ul. Grudziądzka 5, Toruń, PL 87-100, Poland
Department of Chemistry and Biochemistry, University of Arizona, Tucson, 85721, AZ, United States
Department of Physics, University of Arizona, Tucson, 85721, AZ, United States
Department of Physics
Institute of Physics
Department of Chemistry and Biochemistry
Department of Physics
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