(1s 2 2s 2 2p 6 3s 2 3p 2 5d 1 ) 4 D S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4252.
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 | .903599 | .29896701 |
| 2 | 4d | .510304 | -1.83866150 |
| 3 | 5d | .440319 | 2.10221497 |
| 4 | 3d | 1.943839 | .18576750 |
| 5 | 4d | 2.403627 | -.06620922 |
| 6 | 5d | 7.773087 | .00069097 |
| 7 | 3d | 6.797636 | .00393081 |
| ORB.ENERGY,a.u. | -.249920 | ||
| NORM | .999997 | < R > | 14.314489 | < R2 > | 232.290975 | < 1/R > | .099806 | < 1/R**2 > | .026291 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.514338 | .32493216 |
| 2 | 2p | 1.453541 | -.76571827 |
| 3 | 3p | 2.178828 | -.35298054 |
| 4 | 2p | 8.896498 | .08986939 |
| 5 | 4p | 1.430596 | .02846293 |
| 6 | 3p | 13.901630 | -.00366235 |
| 7 | 4p | 32.182779 | -.00013503 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.771042 | < R2 > | 3.630595 | < 1/R > | .748945 | < 1/R**2 > | 1.236101 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.449313 | -.12461026 |
| 2 | 1s | 11.238826 | .20816063 |
| 3 | 1s | 36.630810 | .00042234 |
| 4 | 2s | 5.229487 | -.38066056 |
| 5 | 3s | 2.222807 | .88610386 |
| 6 | 4s | 3.843716 | .17907238 |
| 7 | 5s | 2.040953 | .03919737 |
| 8 | 3s | 31.624158 | -.00040900 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.599423 | < R2 > | 2.930881 | < 1/R > | .844169 | < 1/R**2 > | 4.105672 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080343 | .43001575 |
| 2 | 3p | 7.049670 | .50732146 |
| 3 | 4p | 5.663942 | .16631377 |
| 4 | 5p | 4.169017 | .00816180 |
| 5 | 2p | 26.895258 | .00119087 |
| 6 | 3p | 27.540789 | .00066069 |
| 7 | 4p | 1.927853 | .00039252 |
| 8 | 5p | 47.313504 | -.00002652 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440581 | < R2 > | .241487 | < 1/R > | 2.956726 | < 1/R**2 > | 12.218920 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999791 | .36724412 |
| 2 | 2s | 6.340939 | -.76537197 |
| 3 | 3s | 5.384921 | -.16479572 |
| 4 | 4s | 25.530463 | .00217406 |
| 5 | 2s | 5.214947 | -.19276850 |
| 6 | 3s | 16.735942 | .00651516 |
| 7 | 4s | 3.700136 | -.00344585 |
| 8 | 5s | 54.386399 | .00003436 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475048 | < R2 > | .267595 | < 1/R > | 3.077573 | < 1/R**2 > | 39.000707 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554497 | 1.01449617 |
| 2 | 2s | 21.754692 | -.02193025 |
| 3 | 3s | 10.719642 | .02053507 |
| 4 | 4s | 64.129235 | -.00032726 |
| 5 | 4s | 11.369000 | .00171450 |
| 6 | 5s | 84.427197 | .00010259 |
| 7 | 5s | 13.173035 | -.00938974 |
| 8 | 2s | 194.029069 | .00000082 |
| 9 | 3s | 1.918831 | -.00011794 |
| 10 | 2s | 1.503577 | .00012045 |
| 11 | 3s | 163.151352 | -.00000062 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567281 | < 1/R**2 > | 488.846599 |
Total Energy= -396.42667663 a.u.
Kinetic Energy= 396.42789347 a.u.
Potential Energy= -792.85457010 a.u.
Virial Ratio = -1.99999693