(1s 2 2s 2 2p 6 4d 1 ) 2 D S 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2242.
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 | 1.785752 | 1.20599507 |
| 2 | 4d | 1.520561 | -1.74217177 |
| 3 | 3d | 4.093444 | .15150170 |
| 4 | 4d | 5.121981 | -.07693061 |
| 5 | 5d | 9.756096 | -.00239327 |
| 6 | 4d | 37.829239 | .00001985 |
| ORB.ENERGY,a.u. | -1.171600 | ||
| NORM | 1.000000 | < R > | 3.317654 | < R2 > | 12.667625 | < 1/R > | .408000 | < 1/R**2 > | .286720 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.745545 | .46324244 |
| 2 | 3p | 6.941160 | .47315178 |
| 3 | 5p | 5.465148 | .02272767 |
| 4 | 4p | 5.973227 | .14560458 |
| 5 | 2p | 16.588860 | .00610872 |
| 6 | 5p | 32.741873 | -.00033958 |
| 7 | 3p | 5.852845 | -.00451058 |
| 8 | 3p | 54.488065 | .00007504 |
| 9 | 2p | 73.631895 | .00001569 |
| 10 | 5p | 1.604799 | -.00008676 |
| ORB.ENERGY,a.u. | -9.498700 | ||
| NORM | 1.000000 | < R > | .436245 | < R2 > | .235912 | < 1/R > | 2.978041 | < 1/R**2 > | 12.369999 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.990687 | .36874978 |
| 2 | 2s | 6.445372 | -.85935460 |
| 3 | 3s | 5.581787 | -.27506429 |
| 4 | 4s | 24.052884 | .00116551 |
| 5 | 3s | 17.759185 | .00854823 |
| 6 | 5s | 8.885907 | -.00093953 |
| 7 | 2s | 57.885530 | .00002478 |
| 8 | 5s | 80.642211 | -.00000713 |
| 9 | 4s | 3.693201 | -.00013442 |
| ORB.ENERGY,a.u. | -11.839000 | ||
| NORM | 1.000000 | < R > | .473255 | < R2 > | .265210 | < 1/R > | 3.087507 | < 1/R**2 > | 39.221918 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.575300 | 1.01261409 |
| 2 | 2s | 20.326481 | -.02159828 |
| 3 | 3s | 13.987645 | .01636091 |
| 4 | 4s | 54.901632 | -.00070363 |
| 5 | 4s | 6.528104 | .00238949 |
| 6 | 5s | 67.660713 | .00021812 |
| 7 | 5s | 7.159183 | -.00166943 |
| 8 | 2s | 32.061241 | -.00095260 |
| 9 | 3s | 93.822746 | -.00003157 |
| ORB.ENERGY,a.u. | -94.523000 |
| NORM | 1.000000 | < R > | .097121 | < R2 > | .012677 | < 1/R > | 15.569665 | < 1/R**2 > | 488.968380 |
Total Energy= -388.73898770 a.u.
Kinetic Energy= 388.73636757 a.u.
Potential Energy= -777.47535526 a.u.
Virial Ratio = -2.00000674