(1s 2 2s 2 2p 4 3d 1 ) 4 D F 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4232.
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 | .337728 | .98359276 |
| 2 | 4d | 1.268767 | .01166926 |
| 3 | 5d | 7.099395 | .00028259 |
| 4 | 3d | 2.151147 | .00695888 |
| 5 | 5d | .812533 | .01414485 |
| 6 | 4d | 12.582014 | .00004528 |
| ORB.ENERGY,a.u. | -.056452 | ||
| NORM | 1.000000 | < R > | 10.250537 | < R2 > | 120.549756 | < 1/R > | .114661 | < 1/R**2 > | .016048 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.211505 | .67457188 |
| 2 | 2p | 3.945845 | .31731286 |
| 3 | 2p | 9.767445 | .01607989 |
| 4 | 3p | 1.525705 | .05870854 |
| 5 | 4p | 9.456451 | .01372213 |
| 6 | 4p | .945287 | -.04688982 |
| 7 | 3p | 12.443701 | .00323346 |
| 8 | 5p | 1.051081 | .03764329 |
| ORB.ENERGY,a.u. | -1.049900 | ||
| NORM | 1.000000 | < R > | .970081 | < R2 > | 1.195986 | < 1/R > | 1.377673 | < 1/R**2 > | 2.731704 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.475210 | .30344765 |
| 2 | 2s | 3.284705 | -.83695751 |
| 3 | 3s | 2.608195 | -.31951564 |
| 4 | 4s | 4.843255 | .03008198 |
| 5 | 3s | 8.652384 | .02620381 |
| 6 | 5s | 18.310770 | .00086964 |
| 7 | 5s | 2.285525 | -.00536774 |
| 8 | 3s | 30.152943 | -.00007411 |
| ORB.ENERGY,a.u. | -1.378300 | ||
| NORM | 1.000000 | < R > | .960925 | < R2 > | 1.108640 | < 1/R > | 1.503359 | < 1/R**2 > | 9.296445 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.236424 | .87435350 |
| 2 | 1s | 12.231925 | .12130698 |
| 3 | 1s | 6.568478 | .00009729 |
| 4 | 2s | 6.000526 | .01823424 |
| 5 | 3s | 8.226137 | -.00758953 |
| 6 | 4s | 17.057208 | .00297534 |
| 7 | 5s | 53.002933 | -.00003942 |
| 8 | 5s | 4.102133 | .00043256 |
| ORB.ENERGY,a.u. | -25.624000 |
| NORM | 1.000000 | < R > | .175669 | < R2 > | .041563 | < 1/R > | 8.632453 | < 1/R**2 > | 150.887362 |
Total Energy= -98.88828190 a.u.
Kinetic Energy= 98.88817537 a.u.
Potential Energy= -197.77645727 a.u.
Virial Ratio = -2.00000108