TY - JOUR
T1 - Lowest S 2 Electronic Excitations of the Boron Atom
AU - Bubin, Sergiy
AU - Adamowicz, Ludwik
N1 - Funding Information:
The work of S.B. has been supported by the Ministry of Education and Science of Kazakhstan. L.A. acknowledges partial support by the National Science Foundation under Grant No. 1228509. The authors are grateful to Professor Gordon W.F. Drake (University of Windsor) for useful discussions and clarifications on the evaluation of the QED correction. The authors are also grateful to the University of Arizona Research Computing and Nazarbayev University Library and IT Services for providing computational resources for this work.
Publisher Copyright:
© 2017 American Physical Society.
PY - 2017/1/27
Y1 - 2017/1/27
N2 - 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 0.2-0.3 cm-1. Previously, such accuracy was achieved for three- and four-electron systems.
AB - 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 0.2-0.3 cm-1. Previously, such accuracy was achieved for three- and four-electron systems.
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U2 - 10.1103/PhysRevLett.118.043001
DO - 10.1103/PhysRevLett.118.043001
M3 - Article
AN - SCOPUS:85011568174
VL - 118
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 4
M1 - 043001
ER -