(1s 2 2s 2 2p 3 ) 2 D O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2221.
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 | 1.985741 | .67196833 |
| 2 | 2p | 3.692648 | .30241492 |
| 3 | 2p | 8.456725 | .01143136 |
| 4 | 3p | 1.493375 | .07606872 |
| 5 | 4p | 1.507066 | -.01884296 |
| 6 | 4p | 4.325901 | .04661039 |
| 7 | 5p | 5.698889 | -.02211790 |
| 8 | 3p | 25.609163 | .00002947 |
| ORB.ENERGY,a.u. | -1.132800 | ||
| NORM | 1.000000 | < R > | 1.096491 | < R2 > | 1.518823 | < 1/R > | 1.211762 | < 1/R**2 > | 2.103455 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.692324 | .29570857 |
| 2 | 2s | 2.882342 | -.82476170 |
| 3 | 3s | 2.263452 | -.27660777 |
| 4 | 4s | 9.267676 | .01563371 |
| 5 | 3s | 10.107439 | .01001619 |
| 6 | 5s | 3.373604 | -.02116406 |
| 7 | 5s | 19.151246 | .00064429 |
| 8 | 3s | 1.458490 | -.00208136 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.086712 | < R2 > | 1.414344 | < 1/R > | 1.323197 | < 1/R**2 > | 7.162728 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.333474 | .73809385 |
| 2 | 1s | 10.815600 | .19430408 |
| 3 | 1s | 2.010027 | .00516613 |
| 4 | 2s | 7.737574 | .09961809 |
| 5 | 3s | 8.977246 | -.02307520 |
| 6 | 4s | 15.124887 | .00461498 |
| 7 | 5s | 3.705441 | -.00121840 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198459 | < R2 > | .053054 | < 1/R > | 7.644968 | < 1/R**2 > | 118.445955 |
Total Energy= -74.37117036 a.u.
Kinetic Energy= 74.23334194 a.u.
Potential Energy= -148.60451231 a.u.
Virial Ratio = -2.00185669