(1s 2 2s 2 2p 6 3s 1 4d 1 ) 1 D Al +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1242.
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 | 4d- electron | |
| 1 | 3d | .472553 | 2.75643607 |
| 2 | 4d | .511053 | -3.09031587 |
| 3 | 5d | 1.021452 | -.03117497 |
| 4 | 4d | 2.680485 | .02640564 |
| 5 | 3d | 4.320164 | .00873431 |
| 6 | 5d | .490946 | -.21620445 |
| 7 | 5d | 8.290156 | -.00039007 |
| ORB.ENERGY,a.u. | -.126020 | ||
| NORM | 1.000006 | < R > | 10.288241 | < R2 > | 122.041492 | < 1/R > | .132062 | < 1/R**2 > | .030258 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.417507 | -.13373404 |
| 2 | 1s | 4.650649 | .27251664 |
| 3 | 1s | 15.408913 | .01262841 |
| 4 | 2s | 5.676966 | -.41422878 |
| 5 | 3s | 1.538667 | .86046792 |
| 6 | 4s | 2.470262 | .25371511 |
| 7 | 5s | 6.315977 | -.05496356 |
| 8 | 5s | .892956 | .00199280 |
| 9 | 3s | 34.158030 | -.00005382 |
| ORB.ENERGY,a.u. | -.645030 | ||
| NORM | 1.000000 | < R > | 2.244284 | < R2 > | 5.741877 | < 1/R > | .587706 | < 1/R**2 > | 1.911145 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.185613 | .52735285 |
| 2 | 3p | 4.988690 | .39031865 |
| 3 | 4p | 4.324758 | .16734591 |
| 4 | 5p | 3.654680 | .03151796 |
| 5 | 2p | 13.534851 | .01236977 |
| 6 | 5p | 10.660073 | -.01027226 |
| 7 | 4p | 52.827584 | .00001883 |
| 8 | 3p | 1.883982 | .00170262 |
| ORB.ENERGY,a.u. | -3.330400 | ||
| NORM | 1.000000 | < R > | .598646 | < R2 > | .451753 | < 1/R > | 2.209649 | < 1/R**2 > | 6.939165 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.691255 | .33732943 |
| 2 | 2s | 5.116912 | -.79681423 |
| 3 | 3s | 4.185273 | -.33025609 |
| 4 | 4s | 17.249131 | .00847532 |
| 5 | 3s | 20.190048 | .00238598 |
| 6 | 2s | .854600 | -.02438834 |
| 7 | 5s | 34.477004 | .00027268 |
| 8 | 4s | 1.206763 | .04981825 |
| 9 | 5s | 1.388017 | -.03000187 |
| ORB.ENERGY,a.u. | -5.072000 | ||
| NORM | 1.000000 | < R > | .619874 | < R2 > | .458672 | < 1/R > | 2.349613 | < 1/R**2 > | 22.808528 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.586565 | 1.01574482 |
| 2 | 2s | 17.928590 | -.02458975 |
| 3 | 3s | 8.784130 | .02362230 |
| 4 | 4s | 40.926512 | -.00021274 |
| 5 | 4s | 29.537643 | .00036482 |
| 6 | 2s | 64.418949 | .00003086 |
| 7 | 5s | 10.828624 | -.00903963 |
| 8 | 3s | 4.447017 | .00029205 |
| 9 | 2s | 125.104130 | -.00000025 |
| ORB.ENERGY,a.u. | -58.021000 |
| NORM | 1.000000 | < R > | .120255 | < R2 > | .019458 | < 1/R > | 12.589475 | < 1/R**2 > | 320.138910 |
Total Energy= -241.18285846 a.u.
Kinetic Energy= 241.15674706 a.u.
Potential Energy= -482.33960552 a.u.
Virial Ratio = -2.00010828