(1s 2 2s 1 5d 1 ) 3 D O 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 | 1.134682 | 2.18726975 |
| 2 | 4d | 1.078194 | -5.37498258 |
| 3 | 5d | 1.002573 | 3.75496346 |
| 4 | 3d | 3.254857 | .03086622 |
| 5 | 4d | .922626 | .05655203 |
| 6 | 5d | 2.941320 | .02059925 |
| 7 | 4d | 7.196460 | -.00126693 |
| ORB.ENERGY,a.u. | -.509300 | ||
| NORM | .999998 | < R > | 6.763025 | < R2 > | 51.903164 | < 1/R > | .205302 | < 1/R**2 > | .086508 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.590791 | .37408781 |
| 2 | 2s | 3.160465 | -.86910342 |
| 3 | 3s | 3.709183 | -.24943952 |
| 4 | 4s | 8.867084 | .02705831 |
| 5 | 3s | 10.573306 | .01162234 |
| 6 | 5s | 6.752858 | -.00592508 |
| 7 | 4s | 3.031183 | -.00416704 |
| 8 | 5s | 16.766177 | .00138220 |
| 9 | 3s | 29.973875 | -.00006507 |
| ORB.ENERGY,a.u. | -4.859900 | ||
| NORM | 1.000000 | < R > | .895563 | < R2 > | .935541 | < 1/R > | 1.618499 | < 1/R**2 > | 10.575522 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.226563 | .87384682 |
| 2 | 1s | 10.988649 | .12874644 |
| 3 | 2s | 5.007737 | .02779615 |
| 4 | 3s | 6.308425 | -.03192824 |
| 5 | 4s | 16.598393 | .00353695 |
| 6 | 5s | 8.105879 | .00421127 |
| 7 | 5s | 22.453462 | -.00056014 |
| 8 | 3s | 17.537827 | -.00087122 |
| ORB.ENERGY,a.u. | -24.429000 |
| NORM | 1.000000 | < R > | .197139 | < R2 > | .052195 | < 1/R > | 7.677584 | < 1/R**2 > | 119.232190 |
Total Energy= -64.70687123 a.u.
Kinetic Energy= 64.68732359 a.u.
Potential Energy= -129.39419481 a.u.
Virial Ratio = -2.00030219