paper

Relativistic calculations of the ground state energies and the critical distances for one-electron homonuclear quasi-molecules

arXiv:1411.2519 · doi:10.1016/j.chemphys.2015.01.003

Abstract

The ground-state energies of one-electron homonuclear quasi-molecules for the nuclear charge number in the range Z=1-100 at the "chemical" distances R= 2/Z (in a.u.) are calculated. The calculations are performed for both point- and extended-charge nucleus cases using the Dirac-Fock-Sturm approach with the basis functions constructed from the one-center Dirac-Sturm orbitals. The critical distances R_cr, at which the ground-state level reaches the edge of the negative-energy Dirac continuum, are calculated for homonuclear quasi-molecules in the range: Z=85-100. It is found that in case of U_2^{183+} the critical distance R_cr = 38.42 fm for the point-charge nuclei and R_cr = 34.72 fm for extended nuclei.

12 pages, 2 figures, 3 tables

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