(1s 2 2s 2 2p 2 ) 1 D F 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1221.
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 | 2p- electron | |
| 1 | 2p | 2.817607 | .83616566 |
| 2 | 2p | 4.749367 | .18688246 |
| 3 | 2p | 10.073575 | .00837022 |
| 4 | 3p | 4.174900 | -.02082144 |
| 5 | 4p | 2.663926 | .02786216 |
| 6 | 4p | 16.553832 | -.00058652 |
| 7 | 5p | 1.512356 | -.00012559 |
| ORB.ENERGY,a.u. | -3.068000 | ||
| NORM | 1.000000 | < R > | .826729 | < R2 > | .843362 | < 1/R > | 1.565191 | < 1/R**2 > | 3.410611 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 8.077563 | .29494268 |
| 2 | 2s | 2.849976 | -.78732534 |
| 3 | 3s | 4.547997 | -.25555818 |
| 4 | 4s | 17.471573 | .00148621 |
| 5 | 5s | 9.279566 | -.01938103 |
| 6 | 5s | 4.089204 | -.01864952 |
| 7 | 3s | 4.093424 | .02168450 |
| ORB.ENERGY,a.u. | -4.533500 | ||
| NORM | 1.000000 | < R > | .879503 | < R2 > | .914178 | < 1/R > | 1.639013 | < 1/R**2 > | 10.936331 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.035692 | .85359080 |
| 2 | 1s | 12.702417 | .14200140 |
| 3 | 1s | 3.437135 | .00316562 |
| 4 | 2s | 11.204564 | .02024662 |
| 5 | 3s | 9.950979 | -.01590513 |
| 6 | 4s | 16.416361 | .00425010 |
| 7 | 5s | 68.530734 | -.00001685 |
| ORB.ENERGY,a.u. | -30.269000 |
| NORM | 1.000000 | < R > | .175210 | < R2 > | .041287 | < 1/R > | 8.645916 | < 1/R**2 > | 151.242002 |
Total Energy= -95.31872787 a.u.
Kinetic Energy= 95.19479559 a.u.
Potential Energy= -190.51352346 a.u.
Virial Ratio = -2.00130188