(1s 2 2s 2 2p 1 4d 1 ) 3 D Mg 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | 4d- electron | |
| 1 | 3d | 2.089808 | 1.22075640 |
| 2 | 4d | 1.745102 | -1.74157078 |
| 3 | 3d | 4.540224 | .04468645 |
| 4 | 5d | 6.687064 | -.00739387 |
| 5 | 4d | 20.807948 | .00010106 |
| 6 | 5d | 1.544880 | .01666777 |
| 7 | 3d | 27.004033 | .00001981 |
| ORB.ENERGY,a.u. | -1.577500 | ||
| NORM | .999999 | < R > | 2.894758 | < R2 > | 9.605418 | < 1/R > | .459429 | < 1/R**2 > | .348679 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.671859 | 1.08020682 |
| 2 | 3p | 5.789538 | -.10409359 |
| 3 | 2p | 11.198741 | .02190609 |
| 4 | 5p | 13.711418 | .00445718 |
| 5 | 4p | 26.228975 | -.00031385 |
| 6 | 5p | 4.785669 | .00636984 |
| 7 | 5p | 85.225157 | -.00000447 |
| 8 | 4p | 2.078997 | .00086538 |
| ORB.ENERGY,a.u. | -9.301600 | ||
| NORM | 1.000000 | < R > | .522645 | < R2 > | .331674 | < 1/R > | 2.427807 | < 1/R**2 > | 8.016316 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.534249 | .34650501 |
| 2 | 2s | 4.268634 | -.79801327 |
| 3 | 3s | 6.424938 | -.27673352 |
| 4 | 4s | 22.756494 | .00149106 |
| 5 | 5s | 12.597844 | -.01435485 |
| 6 | 5s | 4.769339 | .01991825 |
| ORB.ENERGY,a.u. | -9.202500 | ||
| NORM | 1.000000 | < R > | .592726 | < R2 > | .411749 | < 1/R > | 2.459378 | < 1/R**2 > | 24.499638 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.197354 | .92306825 |
| 2 | 1s | 17.425353 | .07859783 |
| 3 | 2s | 10.083767 | .01686624 |
| 4 | 3s | 12.727220 | -.01583107 |
| 5 | 4s | 63.669183 | -.00005799 |
| 6 | 5s | 27.813411 | .00113582 |
| 7 | 5s | 7.586826 | .00012770 |
| ORB.ENERGY,a.u. | -56.187000 |
| NORM | 1.000000 | < R > | .129620 | < R2 > | .022532 | < 1/R > | 11.651906 | < 1/R**2 > | 273.789219 |
Total Energy= -173.31446183 a.u.
Kinetic Energy= 173.31021521 a.u.
Potential Energy= -346.62467703 a.u.
Virial Ratio = -2.00002450