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How to discriminate between valence and core electrons

How to discriminate between valence and core electrons. Objectives Check how the core electrons are chemically inert. Description of the input file of the ATOM code for an all-electron calculation. ae  All-Electron calculation. A title for the job. Chemical symbol of the nucleus.

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How to discriminate between valence and core electrons

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  1. How to discriminate between valence and core electrons Objectives Check how the core electrons are chemically inert

  2. Description of the input file of the ATOM code for an all-electron calculation ae  All-Electron calculation A title for the job Chemical symbol of the nucleus N 1s2 2s2 2p3 core valence Number of core and valence orbitals Exchange-and correlation functional ca Ceperley-Alder (LDA) wi  Wigner (LDA) hl  Hedin-Lundqvist (LDA) bh von-Barth-Hedin (LDA) gl Gunnarson-Lundqvist (LDA) pb Perdew-Burke-Ernzerhof, PBE (GGA) rv revPBE (GGA) rp RPBE, Hammer, Hansen, Norvskov (GGA) ps PBEsol (GGA) wc Wu-Cohen (GGA) bl BLYP Becke-Lee-Yang-Parr (GGA) am AM05 by Armiento and Mattson (GGA) vw  van der Waals functional Principal quantum number Occupation Angular quantum number +s if spin (no relativistic) +r if relativistic

  3. How to run an all-electron calculation with ATOM An explanation of the different files can be found in the ATOM User’s Guide (page 4)

  4. Run the code for different atomic configurations (neutral and ionic) Neutral configuration: 1s2 2s2 2p3 (N.0.ae.inp) Ionic configuration +1: 1s2 2s2 2p2 (N.+1.ae.inp) Ionic configuration +2: 1s2 2s2 2p1 (N.+2.ae.inp) Ionic configuration +3: 1s2 2s2 2p0 (N.+3.ae.inp) $../Utils/ae.sh N.0.ae.inp $../Utils/ae.sh N.1.ae.inp $../Utils/ae.sh N.2.ae.inp $../Utils/ae.sh N.3.ae.inp Plot the angularly integrated (multiplied by 4πr2) core and the charge densities $ gnuplot –persist charge.N-core.gplot $ gnuplot –persist charge.N-valence.gplot

  5. Core electrons are chemically inert All electron calculation for an isolated N atom Core charge density Valence charge density

  6. Core electrons are chemically inert All electron calculation for an isolated N atom Core charge density Valence charge density

  7. Core electrons are chemically inert All electron calculation for an isolated N atom Core charge density Valence charge density

  8. Core electrons are chemically inert Peak due to the 2s all-electron orbitals of N, (they have a node to be ortogonal with the 1s) All electron calculation for an isolated N atom Core charge density Valence charge density The core charge density remains unperturbed Although there are drastic modifications in the valence charge density

  9. To plot the all electron wave functions $ cd N.0.ae $ gnuplot –persist ae.gplot (To generate a figure on the screen using gnuplot) $ gnuplot ae.gps (To generate a postscript file with the figure) The radial parts that are plotted are the often called u’s in textbooks The s-wave functions also go to zero at the origin

  10. To identify the positions of the zero and the extrema $ vi OUT • Foreachatomic orbital: • Position of the extrema (r extr) • Position of thezeros (r zero) • Position wherethenormis 90 and 99% of thenorm of the orbital

  11. Repeating the exercise for Si…

  12. Core electrons are chemically inert All electron calculation for an isolated Si atom Core charge density

  13. Core electrons are chemically inert All electron calculation for an isolated Si atom Core charge density

  14. Core electrons are chemically inert All electron calculation for an isolated Si atom Core charge density

  15. Core electrons are chemically inert All electron calculation for an isolated Si atom Core charge density

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