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Relativistic semiempirical-core-potential calculations in Ca+, Sr+, and Ba+ ions on Lagrange meshes

Filippin, Livio ; Schiffmann, Sacha LU ; Dohet-Eraly, Jérémy ; Baye, Daniel and Godefroid, Michel (2018) In Physical Review A 97(1).
Abstract
Relativistic atomic structure calculations are carried out in
alkaline-earth-metal ions using a semiempirical-core-potential approach.
The systems are partitioned into frozen-core electrons and an active
valence electron. The core orbitals are defined by a Dirac-Hartree-Fock
calculation using the GRASP2K package. The
valence electron is described by a Dirac-like Hamiltonian involving a
core-polarization potential to simulate the core-valence electron
correlation. The associated equation is solved with the Lagrange-mesh
method, which is an approximate variational approach having the form of a
mesh calculation because of the use of a Gauss quadrature to calculate
matrix elements. Properties... (More)
Relativistic atomic structure calculations are carried out in
alkaline-earth-metal ions using a semiempirical-core-potential approach.
The systems are partitioned into frozen-core electrons and an active
valence electron. The core orbitals are defined by a Dirac-Hartree-Fock
calculation using the GRASP2K package. The
valence electron is described by a Dirac-like Hamiltonian involving a
core-polarization potential to simulate the core-valence electron
correlation. The associated equation is solved with the Lagrange-mesh
method, which is an approximate variational approach having the form of a
mesh calculation because of the use of a Gauss quadrature to calculate
matrix elements. Properties involving the low-lying metastable 2D3/2,5/2 states of Ca+, Sr+, and Ba+ are studied, such as polarizabilities, one- and two-photon decay rates, and
lifetimes. Good agreement is found with other theory and observation,
which is promising for further applications in alkalilike systems. (Less)
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author
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publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review A
volume
97
issue
1
article number
012506
pages
14 pages
publisher
American Physical Society
external identifiers
  • scopus:85042000252
ISSN
2469-9926
DOI
10.1103/PhysRevA.97.012506
language
English
LU publication?
no
id
434899e8-16ad-41dd-980b-4ea9fba8695a
date added to LUP
2021-04-01 13:38:20
date last changed
2022-03-19 00:23:48
@article{434899e8-16ad-41dd-980b-4ea9fba8695a,
  abstract     = {{Relativistic atomic structure calculations are carried out in <br>
alkaline-earth-metal ions using a semiempirical-core-potential approach.<br>
 The systems are partitioned into frozen-core electrons and an active <br>
valence electron. The core orbitals are defined by a Dirac-Hartree-Fock <br>
calculation using the GRASP2K package. The <br>
valence electron is described by a Dirac-like Hamiltonian involving a <br>
core-polarization potential to simulate the core-valence electron <br>
correlation. The associated equation is solved with the Lagrange-mesh <br>
method, which is an approximate variational approach having the form of a<br>
 mesh calculation because of the use of a Gauss quadrature to calculate <br>
matrix elements. Properties involving the low-lying metastable <sup>2</sup><i>D</i><sub>3/2,5/2</sub> states of Ca<sup>+</sup>, Sr<sup>+</sup>, and Ba<sup>+</sup> are studied, such as polarizabilities, one- and two-photon decay rates, and <br>
lifetimes. Good agreement is found with other theory and observation, <br>
which is promising for further applications in alkalilike systems.}},
  author       = {{Filippin, Livio and Schiffmann, Sacha and Dohet-Eraly, Jérémy and Baye, Daniel and Godefroid, Michel}},
  issn         = {{2469-9926}},
  language     = {{eng}},
  number       = {{1}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review A}},
  title        = {{Relativistic semiempirical-core-potential calculations in Ca<sup>+</sup>, Sr<sup>+</sup>, and  Ba<sup>+</sup>  ions on Lagrange meshes}},
  url          = {{http://dx.doi.org/10.1103/PhysRevA.97.012506}},
  doi          = {{10.1103/PhysRevA.97.012506}},
  volume       = {{97}},
  year         = {{2018}},
}