(1s 2 2s 1 3s 1 ) 3 S F 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3030.
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 | 3s- electron | |
| 1 | 1s | 6.982034 | .19666929 |
| 2 | 2s | 2.893892 | -.88220711 |
| 3 | 3s | 2.093894 | 1.56532718 |
| 4 | 4s | 4.186793 | -.12613723 |
| 5 | 5s | 7.593288 | -.03205369 |
| 6 | 4s | 15.303005 | .00330631 |
| 7 | 5s | 2.153030 | -.05375553 |
| 8 | 5s | 39.805857 | .00006950 |
| 9 | 2s | 61.817149 | -.00000486 |
| ORB.ENERGY,a.u. | -2.349700 | ||
| NORM | 1.000000 | < R > | 1.941400 | < R2 > | 4.253898 | < 1/R > | .729396 | < 1/R**2 > | 3.129386 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.346836 | .39322971 |
| 2 | 2s | 3.674044 | -.86709419 |
| 3 | 3s | 4.325109 | -.24823583 |
| 4 | 4s | 10.621982 | .03044122 |
| 5 | 3s | 11.459356 | .01061262 |
| 6 | 5s | 7.082589 | -.01325864 |
| 7 | 5s | 3.872009 | -.01125229 |
| 8 | 5s | 13.276521 | -.00704340 |
| ORB.ENERGY,a.u. | -6.240000 | ||
| NORM | 1.000000 | < R > | .776487 | < R2 > | .703653 | < 1/R > | 1.878519 | < 1/R**2 > | 14.270491 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.155190 | .86515663 |
| 2 | 1s | 12.205966 | .13647334 |
| 3 | 2s | 6.304134 | .02830673 |
| 4 | 3s | 8.003163 | -.03019209 |
| 5 | 4s | 17.010088 | .00316623 |
| 6 | 5s | 11.069480 | .00135145 |
| 7 | 3s | 26.116777 | -.00015829 |
| 8 | 5s | 2.407709 | -.00033966 |
| ORB.ENERGY,a.u. | -31.913000 |
| NORM | 1.000000 | < R > | .174348 | < R2 > | .040802 | < 1/R > | 8.673917 | < 1/R**2 > | 152.011193 |
Total Energy= -84.60485844 a.u.
Kinetic Energy= 84.62731602 a.u.
Potential Energy= -169.23217445 a.u.
Virial Ratio = -1.99973463