(1s 2 2s 2 2p 6 3s 1 4s 1 ) 1 S S 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1040.
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 | 12.726321 | .02525908 |
| 2 | 2s | 5.225616 | -.10561277 |
| 3 | 3s | 2.233620 | .50343931 |
| 4 | 4s | 1.636837 | -1.37804421 |
| 5 | 5s | 3.184211 | .13199997 |
| 6 | 3s | 24.058056 | .00038848 |
| 7 | 4s | 45.914602 | -.00006447 |
| ORB.ENERGY,a.u. | -1.225600 | ||
| NORM | 1.000000 | < R > | 3.189961 | < R2 > | 10.935673 | < 1/R > | .346318 | < 1/R**2 > | .287559 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 4s | .845209 | .12963702 |
| 2 | 1s | .787302 | 1.23261620 |
| 3 | 1s | 14.181859 | .11377622 |
| 4 | 2s | 5.204614 | -.70800053 |
| 5 | 3s | 1.298107 | -1.12312753 |
| 6 | 4s | 3.195631 | .82124163 |
| 7 | 5s | 14.106085 | -.01789771 |
| 8 | 4s | 16.867757 | -.01504440 |
| 9 | 2s | 36.366370 | .00024038 |
| 10 | 5s | .964697 | -.14993074 |
| ORB.ENERGY,a.u. | -2.601800 | ||
| NORM | 1.000000 | < R > | 1.355576 | < R2 > | 2.209251 | < 1/R > | 1.045146 | < 1/R**2 > | 6.564852 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.905204 | .44699683 |
| 2 | 3p | 7.003322 | .48801952 |
| 3 | 5p | 4.866080 | .00988877 |
| 4 | 4p | 5.779212 | .16022993 |
| 5 | 2p | 18.621286 | .00408292 |
| 6 | 5p | 34.231602 | -.00027410 |
| 7 | 3p | 53.490646 | .00002208 |
| 8 | 4p | 1.584932 | -.00007468 |
| 9 | 3p | 33.537534 | -.00012099 |
| ORB.ENERGY,a.u. | -8.689900 | ||
| NORM | 1.000000 | < R > | .437965 | < R2 > | .238074 | < 1/R > | 2.969276 | < 1/R**2 > | 12.306818 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.932632 | .37106672 |
| 2 | 2s | 6.556286 | -.83220139 |
| 3 | 3s | 5.679812 | -.30245667 |
| 4 | 4s | 26.275753 | .00201305 |
| 5 | 3s | 15.831465 | .00872374 |
| 6 | 2s | 2.480406 | -.00974575 |
| 7 | 4s | 1.285624 | -.01158369 |
| 8 | 5s | 58.011663 | .00002124 |
| 9 | 5s | 1.425272 | .00888153 |
| 10 | 3s | 1.713245 | .00459781 |
| ORB.ENERGY,a.u. | -11.103000 | ||
| NORM | 1.000000 | < R > | .473755 | < R2 > | .265982 | < 1/R > | 3.085641 | < 1/R**2 > | 39.187848 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.602327 | 1.00994867 |
| 2 | 2s | 21.951372 | -.01867299 |
| 3 | 3s | 12.522708 | .01836779 |
| 4 | 3s | 73.550711 | -.00010743 |
| 5 | 4s | 10.002872 | .00183075 |
| 6 | 4s | 54.477288 | -.00036062 |
| 7 | 5s | 13.799049 | -.00440561 |
| 8 | 2s | 122.541680 | -.00000446 |
| 9 | 3s | 2.344859 | .00009060 |
| 10 | 5s | 3.101665 | -.00008890 |
| ORB.ENERGY,a.u. | -93.690000 |
| NORM | 1.000000 | < R > | .097125 | < R2 > | .012678 | < 1/R > | 15.569203 | < 1/R**2 > | 488.941692 |
Total Energy= -392.00307918 a.u.
Kinetic Energy= 391.99769226 a.u.
Potential Energy= -784.00077145 a.u.
Virial Ratio = -2.00001374