(1s 2 2s 2 2p 4 3d 1 ) 2 D Al 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 1.720350 | 1.04068094 |
| 2 | 3d | 5.923239 | .01271810 |
| 3 | 4d | 2.331098 | -.05302170 |
| 4 | 5d | 29.271576 | .00001651 |
| 5 | 5d | 1.649287 | .01089671 |
| 6 | 4d | 46.311168 | .00000460 |
| ORB.ENERGY,a.u. | -1.414600 | ||
| NORM | 1.000000 | < R > | 2.043129 | < R2 > | 4.792428 | < 1/R > | .575646 | < 1/R**2 > | .403784 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.184080 | 1.22784310 |
| 2 | 3p | 4.957716 | -.29933075 |
| 3 | 2p | 10.001837 | .06739978 |
| 4 | 4p | 11.511834 | .01499597 |
| 5 | 5p | 30.524341 | -.00012334 |
| 6 | 5p | 1.762934 | -.00021611 |
| ORB.ENERGY,a.u. | -6.217000 | ||
| NORM | 1.000000 | < R > | .537029 | < R2 > | .355787 | < 1/R > | 2.407175 | < 1/R**2 > | 8.045944 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.564139 | .36320574 |
| 2 | 2s | 5.243403 | -.83734855 |
| 3 | 3s | 4.625344 | -.29594387 |
| 4 | 4s | 15.610346 | .00934653 |
| 5 | 3s | 17.199846 | .00542168 |
| 6 | 5s | 30.989752 | .00054675 |
| 7 | 5s | 4.055291 | -.00371013 |
| ORB.ENERGY,a.u. | -7.107500 | ||
| NORM | 1.000000 | < R > | .586026 | < R2 > | .406165 | < 1/R > | 2.484347 | < 1/R**2 > | 25.299254 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.252645 | .92402764 |
| 2 | 1s | 18.421454 | .07307061 |
| 3 | 2s | 7.090611 | .02047335 |
| 4 | 3s | 8.762672 | -.02084782 |
| 5 | 4s | 11.101103 | .00993155 |
| 6 | 5s | 30.631990 | .00085573 |
| 7 | 4s | 67.763013 | -.00005609 |
| ORB.ENERGY,a.u. | -60.759000 |
| NORM | 1.000000 | < R > | .120001 | < R2 > | .019354 | < 1/R > | 12.605717 | < 1/R**2 > | 320.769729 |
Total Energy= -231.49647709 a.u.
Kinetic Energy= 231.46224772 a.u.
Potential Energy= -462.95872481 a.u.
Virial Ratio = -2.00014788