(1s 2 2s 2 2p 4 4d 1 ) 2 P S 7+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2142.
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 | 2.253378 | 1.41062678 |
| 2 | 4d | 2.008989 | -1.93145442 |
| 3 | 3d | 7.366749 | .02568405 |
| 4 | 5d | 23.142810 | -.00009706 |
| 5 | 4d | 5.161716 | .02526234 |
| ORB.ENERGY,a.u. | -2.041400 | ||
| NORM | 1.000000 | < R > | 2.550466 | < R2 > | 7.468548 | < 1/R > | .524556 | < 1/R**2 > | .459874 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.566530 | 1.15431521 |
| 2 | 3p | 6.366756 | -.23117726 |
| 3 | 2p | 12.087555 | .07404019 |
| 4 | 4p | 14.169809 | .01287695 |
| 5 | 5p | 39.858521 | -.00012991 |
| 6 | 5p | 6.093159 | -.00249038 |
| ORB.ENERGY,a.u. | -13.261000 | ||
| NORM | 1.000000 | < R > | .404877 | < R2 > | .200791 | < 1/R > | 3.165454 | < 1/R**2 > | 13.772547 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.766197 | .39618743 |
| 2 | 2s | 6.771534 | -.85133055 |
| 3 | 3s | 6.207538 | -.29956248 |
| 4 | 4s | 17.720258 | .00735686 |
| 5 | 3s | 19.712823 | .00694006 |
| 6 | 5s | 35.003528 | .00058404 |
| 7 | 5s | 5.129913 | -.00284639 |
| 8 | 4s | 3.532893 | .00091228 |
| 9 | 2s | 90.529687 | .00000529 |
| ORB.ENERGY,a.u. | -14.092000 | ||
| NORM | 1.000000 | < R > | .452746 | < R2 > | .241331 | < 1/R > | 3.231431 | < 1/R**2 > | 42.674900 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.164776 | .91812304 |
| 2 | 1s | 22.011906 | .07851473 |
| 3 | 2s | 9.675526 | .01987016 |
| 4 | 3s | 11.855348 | -.01989890 |
| 5 | 4s | 14.424834 | .00893421 |
| 6 | 5s | 38.939530 | .00083105 |
| 7 | 4s | 94.631732 | -.00002728 |
| ORB.ENERGY,a.u. | -97.764000 |
| NORM | 1.000000 | < R > | .096882 | < R2 > | .012600 | < 1/R > | 15.593583 | < 1/R**2 > | 490.124515 |
Total Energy= -367.34406574 a.u.
Kinetic Energy= 367.30327316 a.u.
Potential Energy= -734.64733890 a.u.
Virial Ratio = -2.00011106