11_Hatom_new

1 can take but lets check 1 sin dd 4 15 9302013 radial

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Unformatted text preview: l 2 11.5 R rri n l 2 rri 2 0.05 _ 0 0 5 10 15 20 25 rri 16 9/30/2013 4 3 1s 1,0,0 R rr i n l 2 2 R rr i n l 2 rr i 2 _ 1 plot 0 0 2 4 6 2s 2,0,0 8 10 12 14 8 10 12 14 8 10 12 14 rr i 0.6 0.4 R rr i n l 2 R rr i n l 2 rr i 2 0.2 _ 0 0 2 4 6 plot rr i 0.2 0.15 R rr i n l 2 2p 2,1,m R rr i n l 2 rr i 2 0.1 0.05 0 2,1,0 0 2 4 6 3s 3,0,0 2,1,‐1 2,1,1 _ rr i plot _ plot _ plot 0.1 R rri n l 2 R rri n l 2 rri 2 0.05 _ 0 0 5 10 15 20 _ 25 rri plot 0.1 R rri n l 2 R rri n l 2 rri 2 3p 3,1,m 0.05 _ 0 0 5 10 15 20 3,1,1 3,1,0 25 rri R rri n l _ plot _ plot 0.1 R rri n l 2 3d 3,2,m 3,1,‐1 _ plot 2 rri 2 0.05 _ 0 0 5 10 15 20 25 rri 3,2,0 3,2,1 3,2,‐1 _ plot plot 3,2,2 _ plot 3,2,‐2 _ plot _ _ plot 17 9/30/2013 Our 2p orbitals don’t look like those shown in textbooks _ plot _ plot _ plot Degenerate Wavefunctions - any linear combination is also a solution p z p0 2 p1 p1 2 px Typical cartesian 3p-orbitals: rmax most_prob ( 0.01 3 1) Definition of the p(z) orbital p ( z) 2pz rmax 3 1 0 p rmax 12 2 p ( x) 2 p1 p1 2 0 pz CreateMesh 2pz mesh mesh sph2xyz p p Definition of the p(x) orbital p y i 1 1 2 rmax 3 1 1 rmax 3 1 1 2 2px p p Definition of the p(y) orbital p( y ) 1 2 px CreateMesh 2px mesh mesh sph2xyz 1 2 rmax 3 1 1 rmax 3 1 1 2 2py 2 py CreateMesh 2py mesh mesh sph2xyz These are the ones shown in most texts px py pz rmax most_prob ( 0.01 3 2) Typical cartesian 3d-orbitals: Definition of the d(z2) orbital 2 dz 2dz2 rmax 3 2 0 d 0 2 dz2 CreateMesh 2dz2 mesh mesh sph2xyz d d Definition of the d(xz) orbital d ( xz) 1 1 2 rmax 3 2 1 rmax 3 2 1 2 3,2,0 2dxz d d Definition of the d(yz) orbital d ( yz) 1 plot 2 dxz CreateMesh 2dxz mesh mesh sph2xyz 3,2,1 3,2,‐1 _ 1 3,2,2 _ plot plot 3,2,‐2 _ plot _ plot 2 rmax 3 2 1 rmax 3 2 1 2 2dyz Definition of the d(x2-y2) orbital 2 d x y 2 d d 2 2 dyz CreateMesh 2dyz mesh mesh sph2xyz 2 Our 2p orbitals don’t look like those shown in textbooks 2 rmax 3 2 2 rmax 3 2 2 2 2dx2y2 d d Definition of the d(xy) orbital d ( xy) 2 2 dx2y2 CreateMesh 2dx2y2 mesh mesh sph2xyz 2 2 rmax 3 2 2 rmax 3 2 2 2 2dxy dz2 dxz 2 dxy CreateMesh 2dxy mesh mesh sph2xyz dyz These are the ones shown...
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This document was uploaded on 01/19/2014.

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