(1s 2 2s 2 2p 3 5d 1 ) 5 D Mg 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5252.
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 | 1.448777 | 1.03465680 |
| 2 | 4d | 1.060641 | -3.99738048 |
| 3 | 5d | 1.013007 | 3.69941802 |
| 4 | 3d | 3.499025 | .07537581 |
| 5 | 5d | 5.308090 | -.01768392 |
| 6 | 4d | 13.610071 | .00040302 |
| 7 | 5d | .848885 | -.04244724 |
| 8 | 4d | 33.971483 | .00003053 |
| ORB.ENERGY,a.u. | -.521630 | ||
| NORM | .999996 | < R > | 6.572301 | < R2 > | 49.150427 | < 1/R > | .215825 | < 1/R**2 > | .102454 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.279148 | 1.42478514 |
| 2 | 3p | 5.558913 | -.54104721 |
| 3 | 4p | 6.902220 | .10914537 |
| 4 | 5p | 20.662236 | -.00288290 |
| 5 | 4p | 2.854695 | .01350520 |
| 6 | 4p | 27.401681 | -.00127564 |
| 7 | 5p | 2.706823 | -.00876157 |
| 8 | 3p | 1.874222 | .00396327 |
| 9 | 3p | 39.288469 | -.00009934 |
| ORB.ENERGY,a.u. | -6.633200 | ||
| NORM | 1.000000 | < R > | .569952 | < R2 > | .398588 | < 1/R > | 2.254132 | < 1/R**2 > | 7.009939 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 9.755724 | .36491407 |
| 2 | 2s | 4.839447 | -.84006828 |
| 3 | 3s | 4.495184 | -.28110270 |
| 4 | 4s | 19.287512 | .00246188 |
| 5 | 3s | 11.828676 | .01624671 |
| 6 | 5s | 4.624722 | -.01693730 |
| ORB.ENERGY,a.u. | -6.256600 | ||
| NORM | 1.000000 | < R > | .629242 | < R2 > | .467074 | < 1/R > | 2.309811 | < 1/R**2 > | 21.795161 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.167526 | .91184357 |
| 2 | 1s | 17.088207 | .08750190 |
| 3 | 2s | 9.792992 | .01780630 |
| 4 | 3s | 13.874074 | -.01495497 |
| 5 | 4s | 22.024132 | .00341605 |
| 6 | 5s | 40.259674 | .00010233 |
| 7 | 5s | 8.191733 | .00074147 |
| ORB.ENERGY,a.u. | -52.023000 |
| NORM | 1.000000 | < R > | .130163 | < R2 > | .022765 | < 1/R > | 11.621210 | < 1/R**2 > | 272.677877 |
Total Energy= -187.37774588 a.u.
Kinetic Energy= 187.38208275 a.u.
Potential Energy= -374.75982863 a.u.
Virial Ratio = -1.99997686