(1s 2 2s 2 2p 3 5d 1 ) 3 D Mg 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
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 | 1.313404 | 1.41728436 |
| 2 | 4d | 1.032190 | -4.87237328 |
| 3 | 5d | .997450 | 4.22145398 |
| 4 | 3d | 3.782192 | .03396372 |
| 5 | 5d | 5.694495 | -.01050814 |
| 6 | 4d | 14.232981 | .00029156 |
| 7 | 5d | .811186 | -.03503056 |
| 8 | 4d | 35.509556 | .00002084 |
| ORB.ENERGY,a.u. | -.507890 | ||
| NORM | .999999 | < R > | 6.768932 | < R2 > | 52.085149 | < 1/R > | .207298 | < 1/R**2 > | .090652 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.279644 | 1.42529176 |
| 2 | 3p | 5.541993 | -.54175716 |
| 3 | 4p | 6.844763 | .10973056 |
| 4 | 5p | 19.898313 | -.00304322 |
| 5 | 4p | 2.862286 | .01640959 |
| 6 | 4p | 25.912413 | -.00155253 |
| 7 | 5p | 2.874625 | -.00849309 |
| 8 | 3p | 1.752760 | .00102263 |
| 9 | 3p | 35.977153 | -.00013915 |
| ORB.ENERGY,a.u. | -6.619500 | ||
| NORM | 1.000000 | < R > | .569546 | < R2 > | .397980 | < 1/R > | 2.255415 | < 1/R**2 > | 7.016805 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 9.760545 | .36466211 |
| 2 | 2s | 4.836466 | -.83948490 |
| 3 | 3s | 4.507910 | -.28018508 |
| 4 | 4s | 19.289998 | .00250824 |
| 5 | 3s | 11.839433 | .01598067 |
| 6 | 5s | 4.623504 | -.01804852 |
| ORB.ENERGY,a.u. | -6.256600 | ||
| NORM | 1.000000 | < R > | .629210 | < R2 > | .467022 | < 1/R > | 2.309927 | < 1/R**2 > | 21.797289 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.167526 | .91184129 |
| 2 | 1s | 17.087611 | .08750474 |
| 3 | 2s | 9.786865 | .01781185 |
| 4 | 3s | 13.872134 | -.01495563 |
| 5 | 4s | 22.021994 | .00341651 |
| 6 | 5s | 40.201673 | .00010239 |
| 7 | 5s | 8.184282 | .00073664 |
| ORB.ENERGY,a.u. | -52.023000 |
| NORM | 1.000000 | < R > | .130164 | < R2 > | .022766 | < 1/R > | 11.621145 | < 1/R**2 > | 272.675486 |
Total Energy= -187.37735708 a.u.
Kinetic Energy= 187.36834094 a.u.
Potential Energy= -374.74569802 a.u.
Virial Ratio = -2.00004812