(1s 2 2s 2 2p 4 3d 1 ) 2 P S 7+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2132.
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 | 2.753819 | 1.07862340 |
| 2 | 3d | 7.472971 | .02568188 |
| 3 | 4d | 3.513040 | -.09295021 |
| 4 | 5d | 23.052636 | -.00004235 |
| 5 | 5d | 2.418336 | .00352219 |
| 6 | 4d | 46.370685 | .00000802 |
| ORB.ENERGY,a.u. | -3.629800 | ||
| NORM | 1.000000 | < R > | 1.258559 | < R2 > | 1.825537 | < 1/R > | .939556 | < 1/R**2 > | 1.082870 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.569179 | 1.15708050 |
| 2 | 3p | 6.361186 | -.23443970 |
| 3 | 2p | 12.116201 | .07290696 |
| 4 | 5p | 5.121825 | .00016113 |
| 5 | 5p | 40.197394 | -.00013477 |
| 6 | 4p | 14.179363 | .01253276 |
| ORB.ENERGY,a.u. | -12.729000 | ||
| NORM | 1.000000 | < R > | .405223 | < R2 > | .201229 | < 1/R > | 3.163904 | < 1/R**2 > | 13.762583 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.791705 | .39449316 |
| 2 | 2s | 6.774652 | -.84899058 |
| 3 | 3s | 6.234779 | -.29846271 |
| 4 | 4s | 17.667928 | .00961476 |
| 5 | 3s | 21.782028 | .00636655 |
| 6 | 5s | 31.354104 | .00078149 |
| 7 | 5s | 5.873345 | -.00711678 |
| 8 | 2s | 58.504320 | .00004374 |
| ORB.ENERGY,a.u. | -14.092000 | ||
| NORM | 1.000000 | < R > | .453465 | < R2 > | .242233 | < 1/R > | 3.227006 | < 1/R**2 > | 42.571536 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.164961 | .91811833 |
| 2 | 1s | 22.010416 | .07851868 |
| 3 | 2s | 9.674128 | .01987115 |
| 4 | 3s | 11.854996 | -.01989963 |
| 5 | 4s | 14.424968 | .00893328 |
| 6 | 5s | 38.914321 | .00083272 |
| 7 | 4s | 94.665941 | -.00002775 |
| ORB.ENERGY,a.u. | -97.764000 |
| NORM | 1.000000 | < R > | .096881 | < R2 > | .012600 | < 1/R > | 15.593663 | < 1/R**2 > | 490.128685 |
Total Energy= -368.99107715 a.u.
Kinetic Energy= 368.89180699 a.u.
Potential Energy= -737.88288414 a.u.
Virial Ratio = -2.00026910