All-electron Dirac--Fock--Roothaan calculations on the electronic structure of the GdF molecule

Tatewaki, Hiroshi; Matsuoka, Osamu
March 1997
Journal of Chemical Physics;3/15/1997, Vol. 106 Issue 11, p4558
Academic Journal
Investigates the electronic structure of the GdF molecule using all-electron Dirac-Fock-Roothaan calculations. Transferring of a 5d electron by the Gd atom to the 2p spinors of the F atom in the ground state; Electrostatic field produced by gadolinium and fluorine causing the spinor energies to be almost energetically degenerate.


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