(1s 2 2s 2 2p 5 3d 1 ) 3 P S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3132.
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 | 2.545947 | 1.16386728 |
| 2 | 3d | 6.639162 | .04194675 |
| 3 | 4d | 3.204033 | -.19287175 |
| 4 | 4d | 40.900396 | .00002126 |
| 5 | 5d | 10.370849 | -.00084278 |
| 6 | 5d | 2.285784 | .01118456 |
| ORB.ENERGY,a.u. | -2.907700 | ||
| NORM | 1.000000 | < R > | 1.351070 | < R2 > | 2.119491 | < 1/R > | .884253 | < 1/R**2 > | .972616 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.268191 | 1.21925953 |
| 2 | 3p | 6.133743 | -.30223025 |
| 3 | 2p | 11.984374 | .07874485 |
| 4 | 4p | 14.446109 | .01319470 |
| 5 | 5p | 3.885787 | .00102263 |
| 6 | 5p | 88.218247 | .00001218 |
| ORB.ENERGY,a.u. | -11.125000 | ||
| NORM | 1.000000 | < R > | .421488 | < R2 > | .219134 | < 1/R > | 3.063944 | < 1/R**2 > | 13.006792 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.867046 | .38227960 |
| 2 | 2s | 6.664924 | -.83842009 |
| 3 | 3s | 5.938813 | -.30433997 |
| 4 | 4s | 17.894743 | .00548447 |
| 5 | 3s | 19.544232 | .00661840 |
| 6 | 5s | 34.320750 | .00055029 |
| 7 | 5s | 5.234874 | -.00562552 |
| 8 | 4s | 3.812646 | .00162015 |
| 9 | 3s | 2.688050 | -.00051473 |
| 10 | 2s | 85.137538 | .00000685 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .463488 | < R2 > | .253750 | < 1/R > | 3.154871 | < 1/R**2 > | 40.826774 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.179081 | .92259466 |
| 2 | 1s | 22.235841 | .07365941 |
| 3 | 2s | 9.349845 | .02081716 |
| 4 | 3s | 11.633056 | -.02137285 |
| 5 | 4s | 14.471179 | .01062356 |
| 6 | 5s | 38.567231 | .00077627 |
| 7 | 4s | 88.211454 | -.00003225 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097007 | < R2 > | .012640 | < 1/R > | 15.581001 | < 1/R**2 > | 489.515827 |
Total Energy= -380.14654044 a.u.
Kinetic Energy= 380.19255387 a.u.
Potential Energy= -760.33909431 a.u.
Virial Ratio = -1.99987897