(1s 2 2s 2 2p 5 4d 1 ) 1 D S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1242.
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 | 2.058189 | 1.23905044 |
| 2 | 4d | 1.770168 | -1.77572655 |
| 3 | 3d | 6.680128 | .03618082 |
| 4 | 4d | 4.704747 | .04023416 |
| 5 | 5d | 73.087992 | -.00000504 |
| 6 | 4d | 50.585233 | .00001250 |
| ORB.ENERGY,a.u. | -1.587600 | ||
| NORM | 1.000000 | < R > | 2.858997 | < R2 > | 9.400501 | < 1/R > | .471927 | < 1/R**2 > | .380356 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.360946 | 1.20554130 |
| 2 | 3p | 6.319857 | -.27892386 |
| 3 | 2p | 12.183980 | .07107437 |
| 4 | 4p | 14.651063 | .01213981 |
| 5 | 4p | 3.131348 | .00092045 |
| 6 | 5p | 2.732715 | -.00052645 |
| 7 | 4p | 65.540882 | .00001891 |
| ORB.ENERGY,a.u. | -11.505000 | ||
| NORM | 1.000000 | < R > | .420270 | < R2 > | .217603 | < 1/R > | 3.069819 | < 1/R**2 > | 13.046984 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.877224 | .38225800 |
| 2 | 2s | 6.654493 | -.83759636 |
| 3 | 3s | 5.954498 | -.30406277 |
| 4 | 4s | 19.327571 | .00372647 |
| 5 | 3s | 18.253863 | .00688242 |
| 6 | 5s | 38.332678 | .00045808 |
| 7 | 5s | 5.263297 | -.00316977 |
| 8 | 4s | 3.302461 | .00048697 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .462816 | < R2 > | .252867 | < 1/R > | 3.158647 | < 1/R**2 > | 40.912516 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.178710 | .92259884 |
| 2 | 1s | 22.236868 | .07365814 |
| 3 | 2s | 9.341805 | .02083648 |
| 4 | 3s | 11.627344 | -.02138339 |
| 5 | 4s | 14.469394 | .01062656 |
| 6 | 5s | 38.448166 | .00077233 |
| 7 | 4s | 88.607964 | -.00003314 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097011 | < R2 > | .012641 | < 1/R > | 15.580638 | < 1/R**2 > | 489.497725 |
Total Energy= -378.88350168 a.u.
Kinetic Energy= 378.87206305 a.u.
Potential Energy= -757.75556473 a.u.
Virial Ratio = -2.00003019