Lowest S2 Electronic Excitations of the Boron Atom

Sergiy Bubin and Ludwik Adamowicz
Phys. Rev. Lett. 118, 043001 – Published 27 January 2017

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 S2 electronic excitations of the boron atom. The transition energies agree with the available experimental values within 0.20.3cm1. Previously, such accuracy was achieved for three- and four-electron systems.

  • Received 20 May 2016

DOI:https://doi.org/10.1103/PhysRevLett.118.043001

© 2017 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & Optical

Authors & Affiliations

Sergiy Bubin1,* and Ludwik Adamowicz2,3,†

  • 1Department of Physics, School of Science and Technology, Nazarbayev University, Astana 010000, Kazakhstan
  • 2Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721, USA
  • 3Department of Physics, University of Arizona, Tucson, Arizona 85721, USA

  • *sergiy.bubin@nu.edu.kz
  • ludwik@email.arizona.edu

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Issue

Vol. 118, Iss. 4 — 27 January 2017

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