(1s 2 2s 1 3d 1 ) 3 D S 12+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 4.373969 | .99463279 |
| 2 | 3d | 7.800500 | .02458956 |
| 3 | 4d | 13.567743 | -.00179200 |
| 4 | 5d | 5.047617 | -.01388029 |
| 5 | 5d | 24.821734 | -.00019095 |
| ORB.ENERGY,a.u. | -9.551900 | ||
| NORM | 1.000000 | < R > | .788687 | < R2 > | .712709 | < 1/R > | 1.484136 | < 1/R**2 > | 2.654536 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.238249 | .41918556 |
| 2 | 2s | 6.772364 | -.80770904 |
| 3 | 3s | 8.477259 | -.29644511 |
| 4 | 5s | 14.915871 | -.02109595 |
| 5 | 4s | 30.455685 | .00293508 |
| 6 | 5s | 43.367418 | -.00053748 |
| ORB.ENERGY,a.u. | -24.632000 | ||
| NORM | 1.000000 | < R > | .409752 | < R2 > | .195990 | < 1/R > | 3.602381 | < 1/R**2 > | 52.315015 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.409428 | .93885152 |
| 2 | 1s | 24.281507 | .04874345 |
| 3 | 2s | 18.724198 | .01661942 |
| 4 | 3s | 11.153783 | .00142864 |
| 5 | 4s | 65.470758 | -.00042032 |
| 6 | 5s | 87.972159 | .00015381 |
| 7 | 5s | 7.107804 | .00007134 |
| ORB.ENERGY,a.u. | -112.530000 |
| NORM | 1.000000 | < R > | .096119 | < R2 > | .012363 | < 1/R > | 15.674925 | < 1/R**2 > | 494.153477 |
Total Energy= -281.89693099 a.u.
Kinetic Energy= 281.54105696 a.u.
Potential Energy= -563.43798795 a.u.
Virial Ratio = -2.00126402