(1s 2 2s 2 2p 3 4s 1 ) 5 S Mg 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5040.
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 | 10.231379 | .08043348 |
| 2 | 2s | 2.193282 | -1.14274355 |
| 3 | 3s | 2.151193 | 2.35585113 |
| 4 | 4s | 1.438071 | -1.60913133 |
| 5 | 5s | 3.165931 | -.26460090 |
| 6 | 4s | 10.031181 | -.03291084 |
| 7 | 5s | 13.095387 | .00714369 |
| 8 | 5s | 40.380854 | -.00014537 |
| 9 | 5s | 1.248035 | .03154018 |
| 10 | 4s | 57.751706 | -.00003645 |
| ORB.ENERGY,a.u. | -1.053800 | ||
| NORM | .999999 | < R > | 3.585763 | < R2 > | 14.446730 | < 1/R > | .395279 | < 1/R**2 > | 1.271101 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.313732 | 1.39488949 |
| 2 | 3p | 5.663243 | -.50376269 |
| 3 | 4p | 7.111129 | .09889461 |
| 4 | 5p | 21.351694 | -.00243080 |
| 5 | 4p | 3.097222 | .02056884 |
| 6 | 4p | 28.355067 | -.00102184 |
| 7 | 5p | 2.922325 | -.00753529 |
| 8 | 3p | 2.148072 | .00072455 |
| 9 | 3p | 40.778789 | -.00007507 |
| ORB.ENERGY,a.u. | -6.499500 | ||
| NORM | 1.000000 | < R > | .570307 | < R2 > | .399154 | < 1/R > | 2.252976 | < 1/R**2 > | 7.003118 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 9.688226 | .36820979 |
| 2 | 2s | 4.862791 | -.85321305 |
| 3 | 3s | 4.328612 | -.28890343 |
| 4 | 4s | 19.890846 | .00235239 |
| 5 | 3s | 11.319072 | .02007583 |
| 6 | 5s | 2.938401 | -.00686745 |
| 7 | 4s | 1.417653 | .00955247 |
| ORB.ENERGY,a.u. | -6.256600 | ||
| NORM | 1.000000 | < R > | .630420 | < R2 > | .469412 | < 1/R > | 2.306323 | < 1/R**2 > | 21.737505 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.168257 | .91057014 |
| 2 | 1s | 16.990066 | .08889370 |
| 3 | 2s | 9.297457 | .01808501 |
| 4 | 3s | 13.384388 | -.01524787 |
| 5 | 4s | 20.887781 | .00341097 |
| 6 | 5s | 37.374576 | .00027190 |
| 7 | 5s | 6.855178 | .00031179 |
| 8 | 4s | 1.385303 | -.00217699 |
| 9 | 3s | 1.183874 | .00190813 |
| ORB.ENERGY,a.u. | -52.023000 |
| NORM | 1.000000 | < R > | .130161 | < R2 > | .022766 | < 1/R > | 11.621315 | < 1/R**2 > | 272.680226 |
Total Energy= -187.90400199 a.u.
Kinetic Energy= 187.91315728 a.u.
Potential Energy= -375.81715927 a.u.
Virial Ratio = -1.99995128