ANALYTICAL NON-RELATIVISTIC SCF-HARTREE-FOCK WAVE FUNCTIONS FOR THE GROUND STATE AND FOR EXCITED STATES OF In AND Tl IONSReport as inadecuate




ANALYTICAL NON-RELATIVISTIC SCF-HARTREE-FOCK WAVE FUNCTIONS FOR THE GROUND STATE AND FOR EXCITED STATES OF In AND Tl IONS - Download this document for free, or read online. Document in PDF available to download.



Abstract : Non-relativistic Hartree-Fock solutions for the ground state of In+, In++, Tl+, Tl++ and for excited states of In+ have been obtained in the form of analytical expansions in Slater-type orbitals. The wave functions and overlap integrals of the outer metal orbitals with the chlorine ion are presented. In the non-relativistic approximation the Tl ions have essentially the same size and the same overlap integrals as the In ions. Relativistic corrections are estimated and discussed ; for Tl+ they are almost three times larger than for In+. The nearest neighbour displacements for substitutional defect centres of the monovalent ions in KCl are derived for the ground state and for an excited state. All displacements come out as positive, indicating an outward radial displacement of the neighbours.





Author: R. Bauer K. Differt L. Schwan

Source: https://hal.archives-ouvertes.fr/



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