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- W2071777268 abstract "The two-centre four-component Dirac equations for the homonuclear one-electron systems H2+, Ne219+, Ca239+, Zn259+, Zr279+, Sn299+, Nd2119+, Yb2139+, Hg2159+, Th2179+, and Fm2199+ are solved numerically by a finite-difference approach. Accurate values for the non-relativistic and relativistic orbital energies are given as benchmarks for these molecules. The assumed bond lengths are 2/Z au where Z is the nuclear charge. For the lowest σg orbital of the Th2179+ molecule, the orbital energy is 14.6 au above the global basis-set result while for the lowest orbital of σu symmetry the present orbital energy is 19.1 au below the global basis-set results. The relativistic corrections to the quadrupole moment of the σg orbital are given." @default.
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- W2071777268 date "1994-07-01" @default.
- W2071777268 modified "2023-10-17" @default.
- W2071777268 title "Fully numerical soluti ons of molecular Dirac equations for highly charged one-electron homonuclear diatomic molecules" @default.
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- W2071777268 doi "https://doi.org/10.1016/0009-2614(94)00473-0" @default.
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