Lowest ^{2}S Electronic Excitations of the Boron Atom.

Phys Rev Lett

Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721, USA.

Published: January 2017

A theoretical ab initio approach for calculating bound states of small atoms is developed and implemented. The approach is based on finite-nuclear-mass [non-Born-Oppenheimer (non-BO)] nonrelativistic variational calculations performed with all-particle explicitly correlated Gaussian functions and includes the leading relativistic and quantum electrodynamics energy corrections determined using the non-BO wave functions. The approach is applied to determine the total and transition energies for the lowest four ^{2}S electronic excitations of the boron atom. The transition energies agree with the available experimental values within 0.2-0.3  cm^{-1}. Previously, such accuracy was achieved for three- and four-electron systems.

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http://dx.doi.org/10.1103/PhysRevLett.118.043001DOI Listing

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