(1s 2 2s 2 2p 4 ) 3 P O 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3121.
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 | 1.820685 | .68712076 |
| 2 | 2p | 3.412745 | .29518292 |
| 3 | 2p | 7.092168 | .02435238 |
| 4 | 3p | 1.905295 | -.00797392 |
| 5 | 4p | 1.587019 | .09954574 |
| 6 | 5p | 9.141878 | .00434343 |
| 7 | 5p | 1.018404 | .00103048 |
| 8 | 3p | 11.870976 | -.00031912 |
| ORB.ENERGY,a.u. | -.436410 | ||
| NORM | 1.000000 | < R > | 1.232199 | < R2 > | 1.974977 | < 1/R > | 1.111110 | < 1/R**2 > | 1.818711 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.634868 | .28643588 |
| 2 | 2s | 2.857954 | -.83871572 |
| 3 | 3s | 1.953945 | -.24062434 |
| 4 | 4s | 13.335844 | .00259108 |
| 5 | 3s | 7.218964 | .03209331 |
| 6 | 5s | 3.303290 | -.07442240 |
| 7 | 3s | .833430 | -.00047387 |
| ORB.ENERGY,a.u. | -.991290 | ||
| NORM | 1.000000 | < R > | 1.141965 | < R2 > | 1.581227 | < 1/R > | 1.265272 | < 1/R**2 > | 6.591452 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.129019 | .84502426 |
| 2 | 1s | 10.486090 | .16176397 |
| 3 | 2s | 6.442418 | -.00601849 |
| 4 | 3s | 4.851230 | .00444517 |
| 5 | 4s | 15.238213 | .00440386 |
| 6 | 5s | 68.161003 | -.00000512 |
| 7 | 5s | 2.873468 | .00026636 |
| ORB.ENERGY,a.u. | -19.982000 |
| NORM | 1.000000 | < R > | .198589 | < R2 > | .053146 | < 1/R > | 7.642172 | < 1/R**2 > | 118.382578 |
Total Energy= -74.80939915 a.u.
Kinetic Energy= 74.80939659 a.u.
Potential Energy= -149.61879574 a.u.
Virial Ratio = -2.00000003