(1s 2 2s 2 2p 5 3d 1 ) 3 D S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 2.435327 | 1.11689857 |
| 2 | 3d | 6.275815 | .05009288 |
| 3 | 4d | 2.933643 | -.14128653 |
| 4 | 5d | 9.189386 | -.00416068 |
| 5 | 4d | 31.146727 | .00004210 |
| 6 | 3d | 45.890659 | .00000439 |
| ORB.ENERGY,a.u. | -2.833300 | ||
| NORM | 1.000000 | < R > | 1.392956 | < R2 > | 2.247649 | < 1/R > | .855476 | < 1/R**2 > | .908327 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.277412 | 1.21913962 |
| 2 | 3p | 6.144776 | -.30148312 |
| 3 | 2p | 11.930454 | .07916620 |
| 4 | 4p | 14.373438 | .01196216 |
| 5 | 5p | 3.781590 | .00097572 |
| 6 | 5p | 38.036356 | -.00012526 |
| ORB.ENERGY,a.u. | -11.050000 | ||
| NORM | 1.000000 | < R > | .421048 | < R2 > | .218631 | < 1/R > | 3.066433 | < 1/R**2 > | 13.024925 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.871558 | .38213655 |
| 2 | 2s | 6.657625 | -.83733707 |
| 3 | 3s | 5.943528 | -.30420064 |
| 4 | 4s | 19.155627 | .00393752 |
| 5 | 3s | 18.335277 | .00684855 |
| 6 | 5s | 38.204632 | .00046774 |
| 7 | 5s | 5.021631 | -.00571716 |
| 8 | 4s | 3.516096 | .00255334 |
| 9 | 3s | 2.532626 | -.00101884 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .463410 | < R2 > | .253647 | < 1/R > | 3.155319 | < 1/R**2 > | 40.837239 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.178895 | .92259731 |
| 2 | 1s | 22.236601 | .07365800 |
| 3 | 2s | 9.345663 | .02082721 |
| 4 | 3s | 11.629458 | -.02137966 |
| 5 | 4s | 14.469562 | .01062569 |
| 6 | 5s | 38.531245 | .00077422 |
| 7 | 4s | 88.296365 | -.00003242 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097009 | < R2 > | .012641 | < 1/R > | 15.580836 | < 1/R**2 > | 489.507663 |
Total Energy= -380.14792235 a.u.
Kinetic Energy= 380.11798350 a.u.
Potential Energy= -760.26590585 a.u.
Virial Ratio = -2.00007876