Angular functions: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
 
(2 intermediate revisions by one other user not shown)
Line 4: Line 4:
! align="left"|''l''
! align="left"|''l''
! align="left"|''m''
! align="left"|''m''
! align="left"|Name
! align="left" width="80"|Name
! align="left"|''Y<sub>lm</sub>''
! align="left"|''Y<sub>lm</sub>''
|-
|-
Line 23: Line 23:
|  1 ||  0 || pz || <math>\sqrt{\frac{3}{4\pi}}\frac{z}{r}</math>
|  1 ||  0 || pz || <math>\sqrt{\frac{3}{4\pi}}\frac{z}{r}</math>
|-
|-
|  1 ||  1 || py || <math>\sqrt{\frac{3}{4\pi}}\frac{x}{r}</math>
|  1 ||  1 || px || <math>\sqrt{\frac{3}{4\pi}}\frac{x}{r}</math>
|-
|-
|style="border-bottom:1px solid"|
|style="border-bottom:1px solid"|
Line 65: Line 65:
|+ hybrid angular functions
|+ hybrid angular functions
|-
|-
| sp || sp-1 || <math>\frac{1}{\sqrt 2}\rm s+\frac{1}{\sqrt 2}\rm p_x</math>
| sp  
|align="left" width="80"| sp-1 || <math>\frac{1}{\sqrt 2}\rm s+\frac{1}{\sqrt 2}\rm p_x</math>
|-
|-
|style="border-bottom:1px solid"|
|style="border-bottom:1px solid"|

Latest revision as of 11:03, 21 June 2018

real spherical harmonics
l m Name Ylm
0 1 s
1 -1 py
1 0 pz
1 1 px
2 -2 dxy
2 -1 dyz
2 0 dz2
2 1 dxz
2 2 dx2-y2
3 -3 fy(3x2-y2)
3 -2 fxyz
3 -1 fyz2
3 0 fz3
3 1 fxz2
3 2 fz(x2-y2)
3 3 fx(x2-3y2)


hybrid angular functions
sp sp-1
sp-2
sp2 sp2-1
sp2-2
sp2-2
sp3 sp3-1
sp3-2
sp3-2
sp3-4
sp3d sp3d-1
sp3d-2
sp3d-3
sp3d-4
sp3d-5
sp3d2 sp3d2-1
sp3d2-2
sp3d2-3
sp3d2-4
sp3d2-5
sp3d2-6