(1s 2 2s 2 2p 6 3s 1 5d 1 ) 1 D Al +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1252.
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 | .509001 | 1.57883870 |
| 2 | 4d | .417071 | -4.90948189 |
| 3 | 5d | .398394 | 4.05200609 |
| 4 | 3d | 2.035524 | .06926494 |
| 5 | 4d | 2.473682 | -.03618781 |
| 6 | 5d | 4.984999 | -.00404290 |
| 7 | 3d | 8.774588 | .00019108 |
| ORB.ENERGY,a.u. | -.080823 | ||
| NORM | 1.000008 | < R > | 16.954589 | < R2 > | 327.913216 | < 1/R > | .084499 | < 1/R**2 > | .015954 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.360763 | -.12739916 |
| 2 | 1s | 4.696445 | .26683263 |
| 3 | 1s | 15.485901 | .01248265 |
| 4 | 2s | 5.673916 | -.41408536 |
| 5 | 3s | 1.540011 | .85785633 |
| 6 | 4s | 2.452524 | .25640020 |
| 7 | 5s | 6.307223 | -.05620133 |
| 8 | 4s | 49.439665 | -.00002679 |
| 9 | 3s | .642830 | .00096282 |
| ORB.ENERGY,a.u. | -.645030 | ||
| NORM | 1.000000 | < R > | 2.241339 | < R2 > | 5.724204 | < 1/R > | .588304 | < 1/R**2 > | 1.914402 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.185539 | .52737113 |
| 2 | 3p | 4.988725 | .39030040 |
| 3 | 4p | 4.324956 | .16733430 |
| 4 | 5p | 3.655720 | .03150503 |
| 5 | 2p | 13.535064 | .01236979 |
| 6 | 5p | 10.660723 | -.01027513 |
| 7 | 4p | 52.834344 | .00001883 |
| 8 | 3p | 1.908719 | .00168050 |
| ORB.ENERGY,a.u. | -3.330400 | ||
| NORM | 1.000000 | < R > | .598625 | < R2 > | .451705 | < 1/R > | 2.209684 | < 1/R**2 > | 6.939313 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.691442 | .33732904 |
| 2 | 2s | 5.116816 | -.79681377 |
| 3 | 3s | 4.185455 | -.33025600 |
| 4 | 4s | 17.256420 | .00846793 |
| 5 | 3s | 20.184525 | .00238717 |
| 6 | 2s | .856918 | -.02422349 |
| 7 | 5s | 34.534662 | .00026897 |
| 8 | 4s | 1.210262 | .04958763 |
| 9 | 5s | 1.391965 | -.02987288 |
| ORB.ENERGY,a.u. | -5.072000 | ||
| NORM | 1.000000 | < R > | .619846 | < R2 > | .458618 | < 1/R > | 2.349681 | < 1/R**2 > | 22.809609 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.586563 | 1.01574481 |
| 2 | 2s | 17.928671 | -.02458976 |
| 3 | 3s | 8.784058 | .02362255 |
| 4 | 4s | 40.922835 | -.00021272 |
| 5 | 4s | 29.537288 | .00036482 |
| 6 | 2s | 64.417966 | .00003087 |
| 7 | 5s | 10.828526 | -.00903974 |
| 8 | 3s | 4.447610 | .00029201 |
| 9 | 2s | 125.573838 | -.00000025 |
| ORB.ENERGY,a.u. | -58.021000 |
| NORM | 1.000000 | < R > | .120255 | < R2 > | .019458 | < 1/R > | 12.589472 | < 1/R**2 > | 320.138770 |
Total Energy= -241.12471237 a.u.
Kinetic Energy= 241.11153567 a.u.
Potential Energy= -482.23624804 a.u.
Virial Ratio = -2.00005465