(1s 2 2s 2 2p 6 3s 1 4s 1 ) 3 S Mg 0
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 | 10.474651 | .02008490 |
| 2 | 2s | 3.532451 | -.07608285 |
| 3 | 3s | 1.323121 | .31351917 |
| 4 | 4s | .479143 | -.70645504 |
| 5 | 5s | .744502 | -.34290626 |
| 6 | 5s | 10.612451 | -.00559325 |
| 7 | 4s | 14.005951 | -.00242365 |
| 8 | 3s | 24.592810 | -.00011827 |
| ORB.ENERGY,a.u. | -.088412 | ||
| NORM | 1.000000 | < R > | 8.786203 | < R2 > | 86.318945 | < 1/R > | .140426 | < 1/R**2 > | .103318 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 4s | 20.716872 | .00058540 |
| 2 | 1s | .838603 | 1.33608206 |
| 3 | 1s | 11.540487 | .03313860 |
| 4 | 2s | 4.274774 | -.55187164 |
| 5 | 3s | 2.624836 | -.46646772 |
| 6 | 4s | 1.394088 | .24813030 |
| 7 | 5s | 5.084403 | -.06884157 |
| ORB.ENERGY,a.u. | -.243170 | ||
| NORM | 1.000000 | < R > | 2.832557 | < R2 > | 9.204154 | < 1/R > | .457094 | < 1/R**2 > | 1.084776 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.304466 | .57412580 |
| 2 | 3p | 4.153988 | .36169414 |
| 3 | 4p | 3.840789 | .13409043 |
| 4 | 5p | 3.248291 | .04999397 |
| 5 | 2p | 12.054377 | .01557395 |
| 6 | 5p | 9.583634 | -.01349160 |
| 7 | 4p | 50.547052 | .00001663 |
| 8 | 3p | 1.640187 | .00344891 |
| 9 | 4p | .807727 | -.00009756 |
| ORB.ENERGY,a.u. | -2.072600 | ||
| NORM | 1.000000 | < R > | .683873 | < R2 > | .595067 | < 1/R > | 1.953537 | < 1/R**2 > | 5.477895 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.367142 | .30374352 |
| 2 | 2s | 4.712881 | -.74627008 |
| 3 | 3s | 3.812368 | -.32884097 |
| 4 | 4s | 14.980755 | .02205307 |
| 5 | 3s | 22.574625 | .01092739 |
| 6 | 2s | 2.503808 | -.05473083 |
| 7 | 5s | 23.873941 | .00380120 |
| 8 | 5s | 1.539429 | -.00038812 |
| 9 | 2s | 35.198516 | .00106977 |
| 10 | 4s | .466779 | .00019391 |
| ORB.ENERGY,a.u. | -3.594900 | ||
| NORM | 1.000000 | < R > | .690625 | < R2 > | .571676 | < 1/R > | 2.107091 | < 1/R**2 > | 18.370986 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.601802 | 1.01578548 |
| 2 | 2s | 17.845394 | -.02479103 |
| 3 | 3s | 7.502202 | .02082865 |
| 4 | 4s | 18.435499 | -.00522859 |
| 5 | 3s | 13.249314 | .00742009 |
| 6 | 2s | 33.007017 | .00090524 |
| 7 | 5s | 9.405832 | -.00879476 |
| 8 | 4s | 3.785886 | .00013106 |
| 9 | 5s | 58.716158 | .00000327 |
| ORB.ENERGY,a.u. | -48.182000 |
| NORM | 1.000000 | < R > | .130595 | < R2 > | .022956 | < 1/R > | 11.597909 | < 1/R**2 > | 271.845831 |
Total Energy= -199.45745686 a.u.
Kinetic Energy= 199.46015833 a.u.
Potential Energy= -398.91761519 a.u.
Virial Ratio = -1.99998646