(1s 2 2s 2 2p 5 4d 1 ) 3 D P 5+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | 1.746115 | 1.26640230 |
| 2 | 4d | 1.518025 | -1.80735438 |
| 3 | 3d | 5.718488 | .04144222 |
| 4 | 4d | 3.893926 | .04185090 |
| 5 | 5d | 8.887208 | -.00196441 |
| 6 | 4d | 36.206798 | .00001795 |
| ORB.ENERGY,a.u. | -1.164900 | ||
| NORM | .999999 | < R > | 3.338023 | < R2 > | 12.821030 | < 1/R > | .404975 | < 1/R**2 > | .281256 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.849350 | 1.22879414 |
| 2 | 3p | 5.715905 | -.30825301 |
| 3 | 2p | 11.285075 | .07635439 |
| 4 | 4p | 13.553478 | .01370391 |
| 5 | 5p | 4.371964 | .00072948 |
| 6 | 3p | 41.363633 | .00003703 |
| 7 | 4p | 1.318504 | -.00012505 |
| ORB.ENERGY,a.u. | -9.176700 | ||
| NORM | 1.000000 | < R > | .459490 | < R2 > | .260845 | < 1/R > | 2.816958 | < 1/R**2 > | 11.026611 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.140755 | .37212829 |
| 2 | 2s | 6.145116 | -.83392024 |
| 3 | 3s | 5.430194 | -.30263741 |
| 4 | 4s | 18.683861 | .00408016 |
| 5 | 3s | 17.314033 | .00674450 |
| 6 | 5s | 36.883831 | .00039994 |
| 7 | 5s | 4.931214 | -.00332561 |
| 8 | 4s | 2.912616 | .00031638 |
| ORB.ENERGY,a.u. | -10.202000 | ||
| NORM | 1.000000 | < R > | .501510 | < R2 > | .297353 | < 1/R > | 2.910798 | < 1/R**2 > | 34.780280 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.204746 | .92330176 |
| 2 | 1s | 20.989774 | .07299047 |
| 3 | 2s | 8.545779 | .02100394 |
| 4 | 3s | 10.658774 | -.02130095 |
| 5 | 4s | 13.405815 | .01067390 |
| 6 | 5s | 35.735566 | .00080042 |
| 7 | 4s | 81.331351 | -.00003964 |
| ORB.ENERGY,a.u. | -82.286000 |
| NORM | 1.000000 | < R > | .103671 | < R2 > | .014442 | < 1/R > | 14.585311 | < 1/R**2 > | 429.141097 |
Total Energy= -327.49066952 a.u.
Kinetic Energy= 327.48120996 a.u.
Potential Energy= -654.97187948 a.u.
Virial Ratio = -2.00002889