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 0.2-0.3 cm-1. Previously, such accuracy was achieved for three- and four-electron systems.
| Original language | English |
|---|---|
| Article number | 043001 |
| Journal | Physical Review Letters |
| Volume | 118 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Jan 27 2017 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
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Lowest S 2 Electronic Excitations of the Boron Atom. / Bubin, Sergiy; Adamowicz, Ludwik.
In: Physical Review Letters, Vol. 118, No. 4, 043001, 27.01.2017.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Lowest S 2 Electronic Excitations of the Boron Atom
AU - Bubin, Sergiy
AU - Adamowicz, Ludwik
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.
UR - http://www.scopus.com/inward/record.url?scp=85011568174&partnerID=8YFLogxK
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U2 - 10.1103/PhysRevLett.118.043001
DO - 10.1103/PhysRevLett.118.043001
M3 - Article
VL - 118
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 4
M1 - 043001
ER -