Fine structure of the doublet P levels of boron
We report high-accuracy calculations of the ground and the lowest eight excited ^{2}P^{o} states of the two stable isotopes of the boron atom, ^{10}B and ^{11}B, 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...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2024-12-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.6.043225 |
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| Summary: | We report high-accuracy calculations of the ground and the lowest eight excited ^{2}P^{o} states of the two stable isotopes of the boron atom, ^{10}B and ^{11}B, 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 (∼α^{2}), where α is the fine-structure constant, which are then corrected for the electron magnetic moment anomaly (∼α^{3}). As the nonrelativistic Hamiltonian explicitly depends on the mass of the nucleus, the recoil corrections up to the order of α^{2} are automatically accounted for in the fine-structure calculations. Furthermore, the off-diagonal corrections to the fine structure (∼α^{4}) 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 ^{2}P^{o} 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 atom's detection, our data can also aid the search for trace amounts of boron in the interstellar medium. |
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| ISSN: | 2643-1564 |