(1s 2 2s 2 2p 3 4d 1 ) 3 D S 8+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | 2.504245 | 1.46165725 |
| 2 | 4d | 2.263050 | -1.98721549 |
| 3 | 3d | 7.837602 | .02320879 |
| 4 | 4d | 5.380580 | .02622095 |
| 5 | 5d | 26.482706 | -.00007914 |
| ORB.ENERGY,a.u. | -2.582300 | ||
| NORM | .999999 | < R > | 2.272631 | < R2 > | 5.923851 | < 1/R > | .586172 | < 1/R**2 > | .568854 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.254178 | 1.30141173 |
| 2 | 3p | 7.968507 | -.37123647 |
| 3 | 4p | 9.762299 | .06660072 |
| 4 | 5p | 34.173340 | -.00029227 |
| 5 | 4p | 3.468704 | .01500501 |
| 6 | 3p | 18.837592 | -.00324798 |
| 7 | 5p | 3.853110 | -.01150916 |
| ORB.ENERGY,a.u. | -15.816000 | ||
| NORM | 1.000000 | < R > | .389884 | < R2 > | .185161 | < 1/R > | 3.265864 | < 1/R**2 > | 14.554395 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.655432 | .41060253 |
| 2 | 2s | 6.882525 | -.86215075 |
| 3 | 3s | 6.608781 | -.28928729 |
| 4 | 4s | 26.973359 | .00191596 |
| 5 | 3s | 14.963100 | .01595236 |
| 6 | 5s | 6.729027 | -.01214206 |
| ORB.ENERGY,a.u. | -15.605000 | ||
| NORM | 1.000000 | < R > | .443071 | < R2 > | .230578 | < 1/R > | 3.305408 | < 1/R**2 > | 44.497907 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.176707 | .93715920 |
| 2 | 1s | 23.606543 | .06078836 |
| 3 | 2s | 13.672758 | .01848646 |
| 4 | 3s | 19.154717 | -.01478287 |
| 5 | 4s | 29.416915 | .00271718 |
| 6 | 5s | 54.917133 | .00008582 |
| 7 | 5s | 11.547006 | .00057413 |
| ORB.ENERGY,a.u. | -100.270000 |
| NORM | 1.000000 | < R > | .096733 | < R2 > | .012552 | < 1/R > | 15.608730 | < 1/R**2 > | 490.860984 |
Total Energy= -354.02863246 a.u.
Kinetic Energy= 353.98633793 a.u.
Potential Energy= -708.01497039 a.u.
Virial Ratio = -2.00011948