(1s 2 2s 2 2p 4 3d 1 ) 4 P Al 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4132.
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 | 3d- electron | |
| 1 | 3d | 1.776234 | 1.11405459 |
| 2 | 3d | 4.924896 | .04370239 |
| 3 | 4d | 2.282103 | -.14446069 |
| 4 | 5d | 7.366068 | -.00267585 |
| 5 | 5d | 1.672824 | .01561770 |
| 6 | 4d | 30.109656 | .00002928 |
| ORB.ENERGY,a.u. | -1.442500 | ||
| NORM | 1.000000 | < R > | 1.951331 | < R2 > | 4.414349 | < 1/R > | .611871 | < 1/R**2 > | .466708 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.050330 | 1.24241599 |
| 2 | 3p | 4.676517 | -.33497343 |
| 3 | 2p | 9.621674 | .08405564 |
| 4 | 4p | 11.156406 | .01804378 |
| 5 | 5p | 31.950307 | -.00012874 |
| 6 | 5p | 2.596260 | .00087923 |
| ORB.ENERGY,a.u. | -6.244800 | ||
| NORM | 1.000000 | < R > | .538782 | < R2 > | .358744 | < 1/R > | 2.402444 | < 1/R**2 > | 8.021505 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.562790 | .36320423 |
| 2 | 2s | 5.244483 | -.83723203 |
| 3 | 3s | 4.625307 | -.29570945 |
| 4 | 4s | 15.612809 | .00937108 |
| 5 | 3s | 17.228316 | .00540264 |
| 6 | 5s | 30.899947 | .00055222 |
| 7 | 5s | 4.133637 | -.00443396 |
| ORB.ENERGY,a.u. | -7.107500 | ||
| NORM | 1.000000 | < R > | .586198 | < R2 > | .406463 | < 1/R > | 2.483808 | < 1/R**2 > | 25.289783 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.252795 | .92402965 |
| 2 | 1s | 18.422083 | .07306738 |
| 3 | 2s | 7.096264 | .02045045 |
| 4 | 3s | 8.769927 | -.02082989 |
| 5 | 4s | 11.107817 | .00992004 |
| 6 | 5s | 30.743443 | .00086184 |
| 7 | 4s | 67.521140 | -.00005351 |
| ORB.ENERGY,a.u. | -60.759000 |
| NORM | 1.000000 | < R > | .119997 | < R2 > | .019352 | < 1/R > | 12.605966 | < 1/R**2 > | 320.779684 |
Total Energy= -231.50320183 a.u.
Kinetic Energy= 231.49020045 a.u.
Potential Energy= -462.99340228 a.u.
Virial Ratio = -2.00005616