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Convergence studies of atomic properties from variational methods: total energy, ionization energy, specific mass shift, and hyperfine parameters for Li

Tong, M; Jönsson, Per LU and Fischer, C. F (1993) In Physica Scripta 48(4). p.446-453
Abstract
Systematic variational calculations using the multi-configuration Hartree-Fock method for Li are reported. For 1 s 2 2 s 2 S of Li, an nl -expansion is attempted in configuration space, similar to a partial wave expansion for helium-like systems. The total energy, ionization energy, specific mass shift, and hyperfine contact term are calculated with respect to increasing size of the configuration set. A comparison is made with n -expansion in configuration space, which is found to be the more efficient method. The total energy obtained from our variational procedure is lower than that of a previously reported partial wave study on ground state of Li. Similar n -expansion studies are performed for 1 s 2 2 p 2 P . For the latter, the 2 s -2... (More)
Systematic variational calculations using the multi-configuration Hartree-Fock method for Li are reported. For 1 s 2 2 s 2 S of Li, an nl -expansion is attempted in configuration space, similar to a partial wave expansion for helium-like systems. The total energy, ionization energy, specific mass shift, and hyperfine contact term are calculated with respect to increasing size of the configuration set. A comparison is made with n -expansion in configuration space, which is found to be the more efficient method. The total energy obtained from our variational procedure is lower than that of a previously reported partial wave study on ground state of Li. Similar n -expansion studies are performed for 1 s 2 2 p 2 P . For the latter, the 2 s -2 p transition integrals are reported, showing convergence of the transition energy as well as the length and velocity form of the f -value. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physica Scripta
volume
48
issue
4
pages
446 - 453
publisher
Institute of Physics Publishing Ltd.
external identifiers
  • Scopus:84956095338
ISSN
0031-8949
DOI
10.1088/0031-8949/48/4/009
language
English
LU publication?
yes
id
6719ba1e-aeb2-4449-b466-1a774be3c178 (old id 2259619)
date added to LUP
2012-02-07 09:46:50
date last changed
2016-10-13 04:49:30
@misc{6719ba1e-aeb2-4449-b466-1a774be3c178,
  abstract     = {Systematic variational calculations using the multi-configuration Hartree-Fock method for Li are reported. For 1 s 2 2 s 2 S of Li, an nl -expansion is attempted in configuration space, similar to a partial wave expansion for helium-like systems. The total energy, ionization energy, specific mass shift, and hyperfine contact term are calculated with respect to increasing size of the configuration set. A comparison is made with n -expansion in configuration space, which is found to be the more efficient method. The total energy obtained from our variational procedure is lower than that of a previously reported partial wave study on ground state of Li. Similar n -expansion studies are performed for 1 s 2 2 p 2 P . For the latter, the 2 s -2 p transition integrals are reported, showing convergence of the transition energy as well as the length and velocity form of the f -value.},
  author       = {Tong, M and Jönsson, Per and Fischer, C. F},
  issn         = {0031-8949},
  language     = {eng},
  number       = {4},
  pages        = {446--453},
  publisher    = {ARRAY(0xadbd320)},
  series       = {Physica Scripta},
  title        = {Convergence studies of atomic properties from variational methods: total energy, ionization energy, specific mass shift, and hyperfine parameters for Li},
  url          = {http://dx.doi.org/10.1088/0031-8949/48/4/009},
  volume       = {48},
  year         = {1993},
}