(1s 2 2s 2 2p 5 5d 1 ) 3 D Al 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
N.V.Novikov // Wave Function Value Database;
http://cdfe.sinp.msu.ru/services/wftables/
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 5d- electron | |
| 1 | 3d | 1.020795 | 1.50364610 |
| 2 | 4d | .855112 | -4.55007492 |
| 3 | 5d | .803715 | 3.72254592 |
| 4 | 3d | 2.555915 | .06700278 |
| 5 | 5d | 3.835731 | -.02023916 |
| 6 | 4d | 7.672234 | .00486420 |
| 7 | 5d | 14.694863 | .00005020 |
| 8 | 3d | 10.568486 | .00088390 |
| ORB.ENERGY,a.u. | -.327620 | ||
| NORM | 1.000005 | < R > | 8.373917 | < R2 > | 79.841192 | < 1/R > | .169653 | < 1/R**2 > | .063226 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.839545 | 1.29887040 |
| 2 | 3p | 4.573190 | -.38911205 |
| 3 | 2p | 9.531701 | .08685453 |
| 4 | 4p | 11.201476 | .01863850 |
| 5 | 5p | 78.351801 | .00000985 |
| 6 | 5p | 2.757994 | .01192929 |
| 7 | 4p | 2.427768 | -.01328988 |
| ORB.ENERGY,a.u. | -5.398600 | ||
| NORM | 1.000000 | < R > | .565387 | < R2 > | .398000 | < 1/R > | 2.309899 | < 1/R**2 > | 7.488565 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.645709 | .34925918 |
| 2 | 2s | 5.137016 | -.82786950 |
| 3 | 3s | 4.362208 | -.30185426 |
| 4 | 4s | 16.822686 | .00523683 |
| 5 | 3s | 15.405401 | .00651012 |
| 6 | 5s | 34.368252 | .00028501 |
| 7 | 5s | 3.609251 | -.00084493 |
| ORB.ENERGY,a.u. | -6.075600 | ||
| NORM | 1.000000 | < R > | .601994 | < R2 > | .430179 | < 1/R > | 2.417315 | < 1/R**2 > | 24.039888 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.197340 | .91349919 |
| 2 | 1s | 18.070162 | .08416541 |
| 3 | 2s | 6.985094 | .01939954 |
| 4 | 3s | 8.837078 | -.02058983 |
| 5 | 4s | 11.208258 | .01068236 |
| 6 | 5s | 31.054050 | .00096665 |
| 7 | 4s | 73.116646 | -.00004002 |
| ORB.ENERGY,a.u. | -59.102000 |
| NORM | 1.000000 | < R > | .120145 | < R2 > | .019412 | < 1/R > | 12.596489 | < 1/R**2 > | 320.411168 |
Total Energy= -235.97341767 a.u.
Kinetic Energy= 235.97048729 a.u.
Potential Energy= -471.94390495 a.u.
Virial Ratio = -2.00001242