(1s 2 2s 2 2p 4 5d 1 ) 4 F Al 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4352.
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 | 1.430206 | 1.07828769 |
| 2 | 4d | 1.030732 | -4.52696857 |
| 3 | 5d | 1.011672 | 4.21953269 |
| 4 | 3d | 3.539308 | .07011985 |
| 5 | 5d | 5.307821 | -.01809711 |
| 6 | 4d | 11.017173 | .00119004 |
| 7 | 5d | .840673 | -.04602807 |
| 8 | 3d | 16.038501 | .00017512 |
| ORB.ENERGY,a.u. | -.518710 | ||
| NORM | 1.000000 | < R > | 6.608242 | < R2 > | 49.707800 | < 1/R > | .215006 | < 1/R**2 > | .101900 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.167457 | 1.23312216 |
| 2 | 3p | 4.920152 | -.30600064 |
| 3 | 2p | 9.973315 | .06855593 |
| 4 | 4p | 11.553907 | .01480156 |
| 5 | 5p | 2.981428 | .00016021 |
| 6 | 5p | 29.749378 | -.00015482 |
| ORB.ENERGY,a.u. | -6.698400 | ||
| NORM | 1.000000 | < R > | .537382 | < R2 > | .356361 | < 1/R > | 2.406125 | < 1/R**2 > | 8.040220 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.551289 | .36422948 |
| 2 | 2s | 5.233913 | -.84651396 |
| 3 | 3s | 4.510107 | -.30174341 |
| 4 | 4s | 15.710891 | .01030185 |
| 5 | 3s | 18.005659 | .00471474 |
| 6 | 5s | 30.697928 | .00059445 |
| 7 | 5s | 5.127962 | .01364675 |
| 8 | 4s | 2.317276 | .00007848 |
| ORB.ENERGY,a.u. | -7.107500 | ||
| NORM | 1.000000 | < R > | .585266 | < R2 > | .404901 | < 1/R > | 2.486987 | < 1/R**2 > | 25.346238 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.252645 | .92402900 |
| 2 | 1s | 18.421865 | .07306908 |
| 3 | 2s | 7.092748 | .02046630 |
| 4 | 3s | 8.764263 | -.02084403 |
| 5 | 4s | 11.101397 | .00993081 |
| 6 | 5s | 30.659818 | .00085676 |
| 7 | 4s | 67.712987 | -.00005543 |
| ORB.ENERGY,a.u. | -60.759000 |
| NORM | 1.000000 | < R > | .120000 | < R2 > | .019354 | < 1/R > | 12.605758 | < 1/R**2 > | 320.771273 |
Total Energy= -230.56549094 a.u.
Kinetic Energy= 230.56628974 a.u.
Potential Energy= -461.13178068 a.u.
Virial Ratio = -1.99999654