(1s 2 2s 2 2p 6 3s 2 5d 1 ) 2 D Al 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2252.
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 | .165852 | 7.40601765 |
| 2 | 4d | .230576 | -7.24987965 |
| 3 | 5d | 1.018989 | .02960167 |
| 4 | 3d | 1.416182 | .03975398 |
| 5 | 4d | 2.154806 | -.01065775 |
| 6 | 5d | .137127 | -.07713038 |
| 7 | 3d | 5.430238 | .00049527 |
| ORB.ENERGY,a.u. | -.020726 | ||
| NORM | 1.000017 | < R > | 33.007354 | < R2 > | 1242.533532 | < 1/R > | .043692 | < 1/R**2 > | .004438 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.779647 | -.04476872 |
| 2 | 1s | 9.788027 | .11152957 |
| 3 | 1s | 17.777026 | .00184574 |
| 4 | 2s | 4.217523 | -.27383753 |
| 5 | 3s | 1.404559 | .82160198 |
| 6 | 4s | 2.500296 | .20296635 |
| 7 | 5s | 1.278013 | .03673941 |
| 8 | 5s | 13.085616 | -.00388779 |
| 9 | 3s | 46.045315 | -.00002827 |
| ORB.ENERGY,a.u. | -.473950 | ||
| NORM | 1.000000 | < R > | 2.432059 | < R2 > | 6.812701 | < 1/R > | .539526 | < 1/R**2 > | 1.560826 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.100051 | .54433815 |
| 2 | 3p | 4.698999 | .43364666 |
| 3 | 4p | 3.861760 | .12433614 |
| 4 | 5p | 3.089695 | .01034018 |
| 5 | 3p | 35.195957 | .00003852 |
| 6 | 4p | 1.603148 | .00061357 |
| 7 | 2p | 13.544784 | .01235576 |
| 8 | 5p | 10.717714 | -.01035729 |
| ORB.ENERGY,a.u. | -3.027200 | ||
| NORM | 1.000000 | < R > | .600345 | < R2 > | .454986 | < 1/R > | 2.205639 | < 1/R**2 > | 6.918709 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.548449 | .34435587 |
| 2 | 2s | 4.447639 | -.77009185 |
| 3 | 3s | 3.927918 | -.17100485 |
| 4 | 3s | 12.617393 | .01453340 |
| 5 | 2s | 6.195750 | -.18833750 |
| 6 | 4s | 21.152043 | .00197533 |
| 7 | 5s | 3.543207 | -.00358357 |
| 8 | 5s | 89.958598 | -.00000469 |
| 9 | 4s | 2.472544 | .00027767 |
| ORB.ENERGY,a.u. | -4.716900 | ||
| NORM | 1.000000 | < R > | .619553 | < R2 > | .458104 | < 1/R > | 2.350690 | < 1/R**2 > | 22.827699 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.586524 | 1.01574957 |
| 2 | 2s | 17.924930 | -.02458723 |
| 3 | 3s | 8.778742 | .02364000 |
| 4 | 4s | 41.148334 | -.00021201 |
| 5 | 4s | 29.404461 | .00036667 |
| 6 | 2s | 65.662195 | .00002896 |
| 7 | 5s | 10.828619 | -.00904984 |
| 8 | 3s | 4.258279 | .00027374 |
| 9 | 2s | 125.055701 | -.00000030 |
| ORB.ENERGY,a.u. | -57.648000 |
| NORM | 1.000000 | < R > | .120254 | < R2 > | .019457 | < 1/R > | 12.589517 | < 1/R**2 > | 320.139606 |
Total Energy= -241.69567408 a.u.
Kinetic Energy= 241.69539373 a.u.
Potential Energy= -483.39106781 a.u.
Virial Ratio = -2.00000116