(1s 2 2s 1 3d 1 ) 1 D B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | .654593 | 1.01857200 |
| 2 | 4d | 1.967286 | -.01373846 |
| 3 | 3d | 2.044463 | .01215220 |
| 4 | 5d | .691089 | -.01893696 |
| 5 | 5d | 7.549691 | -.00016404 |
| ORB.ENERGY,a.u. | -.220290 | ||
| NORM | 1.000000 | < R > | 5.314401 | < R2 > | 32.246814 | < 1/R > | .219485 | < 1/R**2 > | .057953 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.451811 | .27741647 |
| 2 | 2s | 1.608341 | -.76814496 |
| 3 | 3s | 2.227505 | -.29656048 |
| 4 | 4s | 5.578304 | .02037975 |
| 5 | 3s | 6.034041 | .01916021 |
| 6 | 5s | 1.781271 | -.00766021 |
| 7 | 4s | 1.278173 | .00826105 |
| 8 | 5s | 22.290725 | -.00011332 |
| 9 | 2s | 38.072702 | .00000723 |
| ORB.ENERGY,a.u. | -1.415700 | ||
| NORM | 1.000000 | < R > | 1.633997 | < R2 > | 3.117944 | < 1/R > | .864438 | < 1/R**2 > | 2.990138 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.322041 | .88587723 |
| 2 | 1s | 7.288257 | .12560899 |
| 3 | 2s | 3.612396 | .01728741 |
| 4 | 3s | 5.649887 | -.02263340 |
| 5 | 4s | 9.088255 | .00672798 |
| 6 | 5s | 5.279514 | -.00638769 |
| 7 | 5s | 36.884149 | -.00002428 |
| 8 | 4s | 2.170984 | .00064498 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325219 | < R2 > | .142686 | < 1/R > | 4.680531 | < 1/R**2 > | 44.631385 |
Total Energy= -23.62198509 a.u.
Kinetic Energy= 23.59627330 a.u.
Potential Energy= -47.21825839 a.u.
Virial Ratio = -2.00108965