(1s 2 2s 2 2p 5 3p 1 ) 3 S S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3031.
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 | 3p- electron | |
| 1 | 2p | 5.061661 | .54717885 |
| 2 | 3p | 2.771185 | -1.14223300 |
| 3 | 4p | 7.754277 | -.07878224 |
| 4 | 2p | 12.367134 | .03356372 |
| 5 | 5p | 19.585989 | .00194784 |
| 6 | 4p | 21.566103 | .00019585 |
| 7 | 4p | 1.358024 | -.00020003 |
| ORB.ENERGY,a.u. | -3.619800 | ||
| NORM | 1.000000 | < R > | 1.340990 | < R2 > | 2.066172 | < 1/R > | 1.022587 | < 1/R**2 > | 2.300379 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.659156 | 1.37826779 |
| 2 | 3p | 5.261378 | -.52692607 |
| 3 | 2p | 10.832683 | .13449589 |
| 4 | 4p | 12.628672 | .01810277 |
| 5 | 5p | 3.541934 | .00503601 |
| 6 | 4p | 4.088256 | -.01762963 |
| 7 | 5p | 38.394311 | -.00017983 |
| 8 | 3p | 23.930440 | -.00033604 |
| ORB.ENERGY,a.u. | -11.172000 | ||
| NORM | 1.000000 | < R > | .422458 | < R2 > | .220377 | < 1/R > | 3.058893 | < 1/R**2 > | 12.969370 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.898498 | .38045112 |
| 2 | 2s | 6.646021 | -.83680554 |
| 3 | 3s | 5.953042 | -.30331788 |
| 4 | 4s | 17.875256 | .00515468 |
| 5 | 3s | 19.545164 | .00696699 |
| 6 | 5s | 34.199814 | .00044142 |
| 7 | 5s | 5.098654 | -.00713221 |
| 8 | 4s | 3.656451 | .00241241 |
| 9 | 3s | 2.487447 | -.00078195 |
| 10 | 2s | 66.769846 | .00001717 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .463940 | < R2 > | .254253 | < 1/R > | 3.151403 | < 1/R**2 > | 40.742622 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.176564 | .92295369 |
| 2 | 1s | 22.280382 | .07328054 |
| 3 | 2s | 9.481774 | .02063561 |
| 4 | 3s | 11.740522 | -.02109286 |
| 5 | 4s | 14.486580 | .01070448 |
| 6 | 5s | 38.352334 | .00070360 |
| 7 | 4s | 84.727615 | -.00003965 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097030 | < R2 > | .012647 | < 1/R > | 15.578516 | < 1/R**2 > | 489.392988 |
Total Energy= -380.80360023 a.u.
Kinetic Energy= 380.90148638 a.u.
Potential Energy= -761.70508661 a.u.
Virial Ratio = -1.99974301