English

Core-valence correlations for atoms with open shells

Atomic Physics 2009-11-13 v1

Abstract

We present an efficient method of inclusion of the core-valence correlations into the configuration interaction (CI) calculations. These correlations take place in the core area where the potential of external electrons is approximately constant. A constant potential does not change the core electron wave functions and Green's functions. Therefore, all operators describing interaction of MM valence electrons and NMN-M core electrons (the core part of the Hartree-Fock Hamiltonian VNMV^{N-M}, the correlation potential Σ^1(r,r,E)\hat\Sigma_1({\bf r},{\bf r'},E) and the screening of interaction between valence electrons by the core electrons Σ^2\hat\Sigma_2) may be calculated with all MM valence electrons removed. This allows one to avoid subtraction diagrams which make accurate inclusion of the core-valence correlations for M>2M>2 prohibitively complicated. Then the CI Hamiltonian for MM valence electrons is calculated using orbitals in complete VNV^{N} potential (the mean field produced by all electrons); Σ^1\hat\Sigma_1 + Σ^2\hat\Sigma_2 are added to the CI Hamiltonian to account for the core-valence correlations. We calculate Σ^1\hat\Sigma_1 and Σ^2\hat\Sigma_2 using many-body perturbation theory in which dominating classes of diagrams are included in all orders. We use neutral Xe I and all positive ions up to Xe VIII as a testing ground. We found that the core electron density for all these systems is practically the same. Therefore, we use the same Σ^1\hat\Sigma_1 and Σ^2\hat\Sigma_2 to build the CI Hamiltonian in all these systems (M=1,2,3,4,5,6,7,8M=1,2,3,4,5,6,7,8). Good agreement with experiment for energy levels and Land\'{e} factors is demonstrated for all cases from Xe I to Xe VIII.

Cite

@article{arxiv.physics/0703121,
  title  = {Core-valence correlations for atoms with open shells},
  author = {V. A. Dzuba and V. V. Flambaum},
  journal= {arXiv preprint arXiv:physics/0703121},
  year   = {2009}
}

Comments

13 pages, 5 figures