(1s 2 2s 2 2p 4 3d 1 ) 4 F S 7+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4332.
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 | 3d- electron | |
| 1 | 3d | 2.844707 | 1.14330741 |
| 2 | 3d | 7.066613 | .04007980 |
| 3 | 4d | 3.522380 | -.16770708 |
| 4 | 5d | 22.484596 | -.00009003 |
| 5 | 5d | 2.388539 | .00363267 |
| 6 | 4d | 49.294776 | .00000682 |
| ORB.ENERGY,a.u. | -3.749200 | ||
| NORM | 1.000000 | < R > | 1.201599 | < R2 > | 1.672983 | < 1/R > | .990831 | < 1/R**2 > | 1.214046 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.646442 | 1.15448304 |
| 2 | 3p | 6.631514 | -.22382103 |
| 3 | 2p | 12.302065 | .06441626 |
| 4 | 5p | 20.720000 | .00226953 |
| 5 | 4p | 13.009773 | .01081681 |
| 6 | 5p | 4.823425 | .00270165 |
| ORB.ENERGY,a.u. | -12.849000 | ||
| NORM | 1.000000 | < R > | .406408 | < R2 > | .202605 | < 1/R > | 3.157315 | < 1/R**2 > | 13.714866 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.783420 | .39476926 |
| 2 | 2s | 6.776720 | -.84895174 |
| 3 | 3s | 6.228945 | -.29853404 |
| 4 | 4s | 17.664353 | .00927337 |
| 5 | 3s | 21.426685 | .00644602 |
| 6 | 5s | 31.861699 | .00071550 |
| 7 | 5s | 5.895707 | -.00741441 |
| 8 | 2s | 60.942343 | .00003410 |
| ORB.ENERGY,a.u. | -14.092000 | ||
| NORM | 1.000000 | < R > | .453608 | < R2 > | .242411 | < 1/R > | 3.226106 | < 1/R**2 > | 42.549740 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.165146 | .91812048 |
| 2 | 1s | 22.011759 | .07851311 |
| 3 | 2s | 9.688135 | .01984377 |
| 4 | 3s | 11.864020 | -.01988505 |
| 5 | 4s | 14.421283 | .00893362 |
| 6 | 5s | 39.029562 | .00083907 |
| 7 | 4s | 94.888268 | -.00002535 |
| ORB.ENERGY,a.u. | -97.764000 |
| NORM | 1.000000 | < R > | .096878 | < R2 > | .012599 | < 1/R > | 15.593997 | < 1/R**2 > | 490.145364 |
Total Energy= -368.99690115 a.u.
Kinetic Energy= 369.01152546 a.u.
Potential Energy= -738.00842661 a.u.
Virial Ratio = -1.99996037