(1s 2 2s 1 4s 1 ) 3 S B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3040.
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 | 4s- electron | |
| 1 | 1s | 4.487070 | .06070522 |
| 2 | 2s | .587771 | -1.92144329 |
| 3 | 3s | .733814 | 3.04273182 |
| 4 | 4s | .574096 | -1.70001175 |
| 5 | 5s | 1.588093 | .11149381 |
| 6 | 4s | 3.337567 | -.04625747 |
| 7 | 5s | 11.525973 | .00048544 |
| ORB.ENERGY,a.u. | -.163240 | ||
| NORM | 1.000006 | < R > | 9.263217 | < R2 > | 96.206927 | < 1/R > | .148191 | < 1/R**2 > | .155808 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.435745 | .27902718 |
| 2 | 2s | 1.639698 | -.76154409 |
| 3 | 3s | 2.238973 | -.29259234 |
| 4 | 4s | 5.434165 | .02731394 |
| 5 | 3s | 6.304942 | .01897836 |
| 6 | 5s | 2.072641 | -.02242492 |
| 7 | 5s | 19.559074 | -.00020895 |
| 8 | 3s | 53.884726 | .00001035 |
| ORB.ENERGY,a.u. | -.981430 | ||
| NORM | 1.000000 | < R > | 1.635503 | < R2 > | 3.126125 | < 1/R > | .864254 | < 1/R**2 > | 2.991234 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.332140 | .88640885 |
| 2 | 1s | 7.332680 | .12278531 |
| 3 | 2s | 4.220784 | .01542603 |
| 4 | 3s | 5.174574 | -.02333273 |
| 5 | 4s | 7.478276 | .00495306 |
| 6 | 5s | 12.292316 | .00170372 |
| 7 | 5s | 38.751621 | -.00003910 |
| 8 | 5s | 2.919066 | .00083047 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325259 | < R2 > | .142728 | < 1/R > | 4.680156 | < 1/R**2 > | 44.625614 |
Total Energy= -23.53693192 a.u.
Kinetic Energy= 23.53920260 a.u.
Potential Energy= -47.07613453 a.u.
Virial Ratio = -1.99990354