(1s 2 2s 2 2p 6 3s 1 4s 1 ) 3 S S 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3040.
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 | 4s- electron | |
| 1 | 1s | 13.310890 | .06494510 |
| 2 | 2s | 4.862771 | -.28142487 |
| 3 | 3s | 2.379911 | .98971925 |
| 4 | 4s | 1.633629 | -1.41474369 |
| 5 | 5s | 15.108252 | -.00871457 |
| 6 | 4s | 19.236273 | -.00371825 |
| 7 | 3s | 33.156245 | -.00018255 |
| ORB.ENERGY,a.u. | -1.232900 | ||
| NORM | .999999 | < R > | 3.111452 | < R2 > | 10.794059 | < 1/R > | .432549 | < 1/R**2 > | 1.403806 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.305650 | 1.19102921 |
| 2 | 1s | 13.476940 | .09142919 |
| 3 | 2s | 5.081605 | -.92252207 |
| 4 | 3s | 2.440717 | -.43747953 |
| 5 | 4s | 3.159566 | .73503149 |
| 6 | 5s | 9.715668 | .03535161 |
| 7 | 4s | 1.740064 | -.14848325 |
| 8 | 2s | 10.540293 | -.03125304 |
| 9 | 4s | 28.455343 | .00065246 |
| ORB.ENERGY,a.u. | -2.601800 | ||
| NORM | 1.000000 | < R > | 1.426778 | < R2 > | 2.307987 | < 1/R > | .960823 | < 1/R**2 > | 5.473291 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.909084 | .44731487 |
| 2 | 3p | 7.001147 | .48826824 |
| 3 | 5p | 4.903775 | .01050678 |
| 4 | 4p | 5.785070 | .15939875 |
| 5 | 2p | 19.396222 | .00355821 |
| 6 | 5p | 38.126052 | -.00016452 |
| 7 | 3p | 95.289655 | .00000239 |
| 8 | 4p | 1.490952 | -.00006825 |
| ORB.ENERGY,a.u. | -8.689900 | ||
| NORM | 1.000000 | < R > | .437967 | < R2 > | .238076 | < 1/R > | 2.969263 | < 1/R**2 > | 12.306726 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.943512 | .37056366 |
| 2 | 2s | 6.564239 | -.82451541 |
| 3 | 3s | 5.718231 | -.29938509 |
| 4 | 4s | 25.776487 | .00200086 |
| 5 | 3s | 16.177060 | .00816568 |
| 6 | 2s | 3.317526 | -.01747528 |
| 7 | 4s | 1.132278 | .00102285 |
| 8 | 5s | 50.924560 | .00003847 |
| 9 | 5s | 1.090266 | -.00050051 |
| ORB.ENERGY,a.u. | -11.103000 | ||
| NORM | 1.000000 | < R > | .473800 | < R2 > | .266027 | < 1/R > | 3.085336 | < 1/R**2 > | 39.180751 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.602321 | 1.00994862 |
| 2 | 2s | 21.951937 | -.01867278 |
| 3 | 3s | 12.521979 | .01836886 |
| 4 | 3s | 73.562396 | -.00010727 |
| 5 | 4s | 9.998101 | .00183230 |
| 6 | 4s | 54.478680 | -.00036056 |
| 7 | 5s | 13.797520 | -.00440652 |
| 8 | 2s | 122.489156 | -.00000445 |
| 9 | 3s | 2.221376 | .00009887 |
| 10 | 5s | 3.215295 | -.00009405 |
| ORB.ENERGY,a.u. | -93.690000 |
| NORM | 1.000000 | < R > | .097125 | < R2 > | .012678 | < 1/R > | 15.569192 | < 1/R**2 > | 488.941169 |
Total Energy= -391.99302469 a.u.
Kinetic Energy= 392.00507666 a.u.
Potential Energy= -783.99810135 a.u.
Virial Ratio = -1.99996926