(1s 2 2s 2 2p 4 3d 1 ) 2 P P 6+
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 | 2.408407 | 1.07061720 |
| 2 | 3d | 6.620990 | .02752084 |
| 3 | 4d | 3.087780 | -.08627816 |
| 4 | 5d | 9.150844 | -.00090707 |
| 5 | 5d | 2.203001 | .00507184 |
| 6 | 4d | 38.567928 | .00001851 |
| ORB.ENERGY,a.u. | -2.775100 | ||
| NORM | 1.000000 | < R > | 1.440537 | < R2 > | 2.391757 | < 1/R > | .821175 | < 1/R**2 > | .828160 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.115839 | 1.19253350 |
| 2 | 3p | 5.935113 | -.26295217 |
| 3 | 2p | 11.562361 | .06627544 |
| 4 | 4p | 13.532599 | .01199916 |
| 5 | 5p | 3.735805 | .00022921 |
| 6 | 5p | 35.872745 | -.00015526 |
| ORB.ENERGY,a.u. | -10.303000 | ||
| NORM | 1.000000 | < R > | .441344 | < R2 > | .239174 | < 1/R > | 2.911795 | < 1/R**2 > | 11.688999 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.070692 | .38423038 |
| 2 | 2s | 6.260501 | -.84374348 |
| 3 | 3s | 5.716401 | -.29705978 |
| 4 | 4s | 17.023728 | .00994453 |
| 5 | 3s | 21.159126 | .00584527 |
| 6 | 5s | 29.409143 | .00088865 |
| 7 | 5s | 5.407590 | -.00770303 |
| 8 | 2s | 56.102264 | .00004278 |
| ORB.ENERGY,a.u. | -11.509000 | ||
| NORM | 1.000000 | < R > | .490461 | < R2 > | .283674 | < 1/R > | 2.979052 | < 1/R**2 > | 36.312507 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.211053 | .92279157 |
| 2 | 1s | 20.927500 | .07367696 |
| 3 | 2s | 8.783006 | .02035656 |
| 4 | 3s | 10.790061 | -.02029550 |
| 5 | 4s | 13.366540 | .00939015 |
| 6 | 5s | 35.963923 | .00086058 |
| 7 | 4s | 85.254851 | -.00003484 |
| ORB.ENERGY,a.u. | -84.413000 |
| NORM | 1.000000 | < R > | .103535 | < R2 > | .014395 | < 1/R > | 14.597204 | < 1/R**2 > | 429.679325 |
Total Energy= -319.54304874 a.u.
Kinetic Energy= 319.46300210 a.u.
Potential Energy= -639.00605084 a.u.
Virial Ratio = -2.00025057