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

作者信息

Bubin Sergiy, Adamowicz Ludwik

机构信息

Department of Physics, School of Science and Technology, Nazarbayev University, Astana 010000, Kazakhstan.

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

出版信息

Phys Rev Lett. 2017 Jan 27;118(4):043001. doi: 10.1103/PhysRevLett.118.043001.

Abstract

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.

摘要

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