(1s 2 2s 2 2p 1 5d 1 ) 3 F Mg 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3352.
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 | 5d- electron | |
| 1 | 3d | 1.876403 | 1.28580093 |
| 2 | 4d | 1.539496 | -3.82420039 |
| 3 | 5d | 1.401170 | 3.21357962 |
| 4 | 3d | 4.230475 | .06388773 |
| 5 | 5d | 6.302625 | -.01093281 |
| 6 | 5d | 1.110135 | -.02364568 |
| 7 | 4d | 26.191579 | .00005068 |
| 8 | 3d | 48.317495 | .00000220 |
| ORB.ENERGY,a.u. | -1.013600 | ||
| NORM | 1.000000 | < R > | 4.749424 | < R2 > | 25.612125 | < 1/R > | .294333 | < 1/R**2 > | .182791 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.665386 | 1.08133807 |
| 2 | 3p | 5.688839 | -.10475002 |
| 3 | 2p | 11.407709 | .02119375 |
| 4 | 5p | 14.392874 | .00396874 |
| 5 | 4p | 26.289325 | -.00017352 |
| 6 | 5p | 4.894129 | .01325501 |
| 7 | 3p | 36.868373 | -.00000714 |
| 8 | 4p | 3.766587 | -.00633673 |
| 9 | 3p | .666394 | .00021268 |
| ORB.ENERGY,a.u. | -9.480300 | ||
| NORM | 1.000000 | < R > | .522569 | < R2 > | .331411 | < 1/R > | 2.427557 | < 1/R**2 > | 8.013972 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.532009 | .34692300 |
| 2 | 2s | 4.271718 | -.79873855 |
| 3 | 3s | 6.411406 | -.27691306 |
| 4 | 4s | 22.914546 | .00140983 |
| 5 | 5s | 12.619774 | -.01473660 |
| 6 | 5s | 4.818179 | .02153476 |
| ORB.ENERGY,a.u. | -9.202500 | ||
| NORM | 1.000000 | < R > | .592191 | < R2 > | .410930 | < 1/R > | 2.461562 | < 1/R**2 > | 24.539900 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.197340 | .92297353 |
| 2 | 1s | 17.420228 | .07868218 |
| 3 | 2s | 10.069337 | .01688997 |
| 4 | 3s | 12.715261 | -.01584045 |
| 5 | 4s | 63.739781 | -.00005790 |
| 6 | 5s | 27.809702 | .00113695 |
| 7 | 5s | 7.487709 | .00011896 |
| ORB.ENERGY,a.u. | -56.187000 |
| NORM | 1.000000 | < R > | .129619 | < R2 > | .022532 | < 1/R > | 11.651912 | < 1/R**2 > | 273.789310 |
Total Energy= -172.73922020 a.u.
Kinetic Energy= 172.74629288 a.u.
Potential Energy= -345.48551308 a.u.
Virial Ratio = -1.99995906