On the reliability of semi-empirical pseudopotentials: simulation of Hartree-Fock and Dirac-Fock results
P Fuentealba, H Stoll, L Von Szentpaly… - Journal of Physics B …, 1983 - iopscience.iop.org
Journal of Physics B: Atomic and Molecular Physics, 1983•iopscience.iop.org
Semi-empirical pseudopotentials can be modified in a simple way so as to reproduce frozen-
core Hartree-Fock or Dirac-Fock results, respectively. The influence of relativistic effects is
quantitatively discussed (i) for (rn) expectation values and dipole polarisabilities of group IA
and IB atoms, and (ii) for the bond lengths of K 2+ and Cu 2.
core Hartree-Fock or Dirac-Fock results, respectively. The influence of relativistic effects is
quantitatively discussed (i) for (rn) expectation values and dipole polarisabilities of group IA
and IB atoms, and (ii) for the bond lengths of K 2+ and Cu 2.
Abstract
Semi-empirical pseudopotentials can be modified in a simple way so as to reproduce frozen-core Hartree-Fock or Dirac-Fock results, respectively. The influence of relativistic effects is quantitatively discussed (i) for (r n) expectation values and dipole polarisabilities of group IA and IB atoms, and (ii) for the bond lengths of K 2+ and Cu 2.
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