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Javier Junquera

How to plot the radial part of the atomic orbitals. Javier Junquera. Atomic orbitals : a radial function times an spherical harmonic. Possibility of multiple orbitals with the same l,m but different radial dependence. Index of an atom. Angular momentum. z. y. x.

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Javier Junquera

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  1. How to plot the radial part of the atomic orbitals Javier Junquera

  2. Atomic orbitals:a radial function times an sphericalharmonic Possibility of multiple orbitals with the same l,m but different radial dependence Index of an atom Angular momentum z y x

  3. Atomic orbitals:a radial function times an sphericalharmonic s Radial part: degree of freedom to play with Spherical harmonics: well defined (fixed) objects p d f Size:Number of atomic orbitals per atom Range:Spatial extension of the orbitals Shape:of the radial part

  4. The radial part: Numerical atomicorbitals Numerical solutionof the Kohn-Sham Hamiltonian for theisolated pseudoatomwith thesame approximations(xc,pseudos) as for the condensed system This equation is solved in a logarithmic grid using the Numerov method Dense close at the origin where atomic quantities oscillates wildly Light far away from the origin where atomic quantities change smoothly

  5. How to plot the radial part of the atomic orbitals After a succesfulrun, Siesta willgenerate files withnameslike ORB.SX.Y.SpeciesLabel Labelforthechemicalspecieslabel Y=Number of the zeta within a givenshell X=Number of theshell (toknowthecorresponding l, editthe file and look at thefirst line, as indicated in thenextslide).

  6. Example: Radial part of the first- ζ orbital of the 2s shell of O ORB.S1.1.O Distancefromthenuclei (in Bohr) Radial part of theatomic orbital Note of caution: whatisprintedhereis

  7. How to plot the radial part of the atomic orbitals Replaceheretheatomicorbitals of yourchoice To produce a postscript file Try toplotdifferentatomicorbitals of theexamplesgiven in the Tutorial

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