(1s 2 2s 2 2p 5 4d 1 ) 1 D Al 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1242.
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 | 4d- electron | |
| 1 | 3d | 1.156825 | 1.31224211 |
| 2 | 4d | 1.005661 | -1.83087107 |
| 3 | 3d | 4.423968 | .03354123 |
| 4 | 4d | 2.865392 | .03234083 |
| 5 | 5d | 7.140707 | -.00259404 |
| 6 | 4d | 26.958894 | .00002452 |
| ORB.ENERGY,a.u. | -.513410 | ||
| NORM | .999997 | < R > | 5.051745 | < R2 > | 29.372814 | < 1/R > | .267797 | < 1/R**2 > | .123359 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.830769 | 1.30253790 |
| 2 | 3p | 4.556521 | -.39394699 |
| 3 | 2p | 9.522067 | .08741964 |
| 4 | 4p | 11.198355 | .01870436 |
| 5 | 5p | 78.188473 | .00000987 |
| 6 | 5p | 2.621498 | .01275137 |
| 7 | 4p | 2.272559 | -.01369481 |
| ORB.ENERGY,a.u. | -5.280800 | ||
| NORM | 1.000000 | < R > | .565611 | < R2 > | .398406 | < 1/R > | 2.309373 | < 1/R**2 > | 7.486013 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.642896 | .34933941 |
| 2 | 2s | 5.139057 | -.82801649 |
| 3 | 3s | 4.358884 | -.30207309 |
| 4 | 4s | 16.595976 | .00544501 |
| 5 | 3s | 15.494347 | .00650108 |
| 6 | 5s | 33.837481 | .00031477 |
| 7 | 5s | 3.631698 | -.00100193 |
| ORB.ENERGY,a.u. | -6.075600 | ||
| NORM | 1.000000 | < R > | .602138 | < R2 > | .430433 | < 1/R > | 2.416869 | < 1/R**2 > | 24.032254 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.197340 | .91349893 |
| 2 | 1s | 18.070513 | .08416477 |
| 3 | 2s | 6.986024 | .01939713 |
| 4 | 3s | 8.838089 | -.02058748 |
| 5 | 4s | 11.209272 | .01068030 |
| 6 | 5s | 31.082745 | .00096761 |
| 7 | 4s | 73.080204 | -.00003927 |
| ORB.ENERGY,a.u. | -59.102000 |
| NORM | 1.000000 | < R > | .120144 | < R2 > | .019412 | < 1/R > | 12.596523 | < 1/R**2 > | 320.412547 |
Total Energy= -236.16186197 a.u.
Kinetic Energy= 236.15629120 a.u.
Potential Energy= -472.31815317 a.u.
Virial Ratio = -2.00002359