(1s 2 2s 2 2p 6 3s 1 3d 1 ) 1 D Al +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | .668694 | 1.03689515 |
| 2 | 4d | .861950 | -.04152101 |
| 3 | 3d | 1.832085 | .07457535 |
| 4 | 4d | 2.212181 | -.03077884 |
| 5 | 5d | 1.819798 | -.02006485 |
| 6 | 3d | 5.279546 | .00343311 |
| ORB.ENERGY,a.u. | -.221780 | ||
| NORM | 1.000000 | < R > | 5.187717 | < R2 > | 30.993677 | < 1/R > | .228894 | < 1/R**2 > | .065536 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.050641 | -.20424327 |
| 2 | 1s | 4.295655 | .30844097 |
| 3 | 1s | 15.519361 | .01229161 |
| 4 | 2s | 5.637341 | -.44539462 |
| 5 | 3s | 1.523762 | .90897205 |
| 6 | 4s | 2.495092 | .28524800 |
| 7 | 5s | 6.390802 | -.05455747 |
| 8 | 4s | 50.599304 | -.00002856 |
| 9 | 2s | .174730 | -.00015512 |
| ORB.ENERGY,a.u. | -.645030 | ||
| NORM | 1.000000 | < R > | 2.241517 | < R2 > | 5.725278 | < 1/R > | .588483 | < 1/R**2 > | 1.917858 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.184938 | .52743482 |
| 2 | 3p | 4.988029 | .39038542 |
| 3 | 4p | 4.322970 | .16742032 |
| 4 | 5p | 3.648288 | .03165561 |
| 5 | 2p | 13.534229 | .01237731 |
| 6 | 5p | 10.660072 | -.01029869 |
| 7 | 4p | 52.778423 | .00001889 |
| 8 | 3p | 1.737572 | .00147114 |
| ORB.ENERGY,a.u. | -3.330400 | ||
| NORM | 1.000000 | < R > | .598693 | < R2 > | .451852 | < 1/R > | 2.209562 | < 1/R**2 > | 6.938776 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.690845 | .33733477 |
| 2 | 2s | 5.117175 | -.79681977 |
| 3 | 3s | 4.184617 | -.33031448 |
| 4 | 4s | 17.159061 | .00815555 |
| 5 | 3s | 19.394102 | .00273466 |
| 6 | 2s | .898877 | -.02169619 |
| 7 | 5s | 34.857581 | .00024385 |
| 8 | 4s | 1.238162 | .04074581 |
| 9 | 5s | 1.411757 | -.02386726 |
| ORB.ENERGY,a.u. | -5.072000 | ||
| NORM | 1.000000 | < R > | .619922 | < R2 > | .458769 | < 1/R > | 2.349495 | < 1/R**2 > | 22.806682 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.586570 | 1.01574455 |
| 2 | 2s | 17.928545 | -.02458948 |
| 3 | 3s | 8.784248 | .02362188 |
| 4 | 4s | 40.930509 | -.00021273 |
| 5 | 4s | 29.538589 | .00036482 |
| 6 | 2s | 64.434818 | .00003085 |
| 7 | 5s | 10.828800 | -.00903945 |
| 8 | 3s | 4.447222 | .00029212 |
| 9 | 2s | 124.160052 | -.00000026 |
| ORB.ENERGY,a.u. | -58.021000 |
| NORM | 1.000000 | < R > | .120255 | < R2 > | .019458 | < 1/R > | 12.589480 | < 1/R**2 > | 320.139086 |
Total Energy= -241.31232627 a.u.
Kinetic Energy= 241.25249887 a.u.
Potential Energy= -482.56482514 a.u.
Virial Ratio = -2.00024799