(1s 2 2s 2 2p 6 5d 1 ) 2 D S 5+
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 | 1.538341 | 1.48164626 |
| 2 | 4d | 1.337983 | -3.98009746 |
| 3 | 5d | 1.204892 | 3.13155083 |
| 4 | 3d | 3.997390 | .12572834 |
| 5 | 4d | 5.111464 | -.06250242 |
| 6 | 5d | 9.855530 | -.00134763 |
| 7 | 3d | 20.976132 | .00002880 |
| 8 | 4d | .451414 | -.00063245 |
| ORB.ENERGY,a.u. | -.745130 | ||
| NORM | 1.000002 | < R > | 5.521811 | < R2 > | 34.705584 | < 1/R > | .257113 | < 1/R**2 > | .145319 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.740581 | .46405677 |
| 2 | 3p | 6.943284 | .47284820 |
| 3 | 5p | 5.477703 | .02237831 |
| 4 | 4p | 5.985555 | .14556944 |
| 5 | 2p | 16.763030 | .00602499 |
| 6 | 5p | 33.499248 | -.00030721 |
| 7 | 3p | 6.360296 | -.00494410 |
| 8 | 3p | 54.385176 | .00006349 |
| 9 | 2p | 70.902073 | .00001519 |
| ORB.ENERGY,a.u. | -9.498700 | ||
| NORM | 1.000000 | < R > | .436023 | < R2 > | .235619 | < 1/R > | 2.979002 | < 1/R**2 > | 12.376231 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.998628 | .36850486 |
| 2 | 2s | 6.437916 | -.85982671 |
| 3 | 3s | 5.592106 | -.27494541 |
| 4 | 4s | 24.661025 | .00119651 |
| 5 | 3s | 17.695945 | .00840328 |
| 6 | 5s | 10.894159 | .00020292 |
| 7 | 2s | 58.542018 | .00002576 |
| 8 | 4s | 3.050136 | -.00007385 |
| ORB.ENERGY,a.u. | -11.839000 | ||
| NORM | 1.000000 | < R > | .473100 | < R2 > | .265004 | < 1/R > | 3.088352 | < 1/R**2 > | 39.240788 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.575249 | 1.01261514 |
| 2 | 2s | 20.328136 | -.02159936 |
| 3 | 3s | 13.986026 | .01636299 |
| 4 | 4s | 54.884729 | -.00070340 |
| 5 | 4s | 6.530014 | .00238751 |
| 6 | 5s | 67.648428 | .00021809 |
| 7 | 5s | 7.162349 | -.00166863 |
| 8 | 2s | 32.059535 | -.00095228 |
| 9 | 3s | 93.680051 | -.00003161 |
| ORB.ENERGY,a.u. | -94.523000 |
| NORM | 1.000000 | < R > | .097122 | < R2 > | .012677 | < 1/R > | 15.569599 | < 1/R**2 > | 488.965069 |
Total Energy= -388.31140678 a.u.
Kinetic Energy= 388.30978821 a.u.
Potential Energy= -776.62119499 a.u.
Virial Ratio = -2.00000417