(1s 2 2s 2 ) 3 S B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3020.
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 | 2s- electron | |
| 1 | 1s | 4.598462 | .23478552 |
| 2 | 2s | 1.363546 | -.74882667 |
| 3 | 3s | 2.516918 | -.25503836 |
| 4 | 4s | 7.276341 | .00651648 |
| 5 | 3s | 6.437743 | .00956536 |
| 6 | 5s | 2.280610 | -.05594512 |
| 7 | 4s | 5.248599 | .01245003 |
| ORB.ENERGY,a.u. | -.861790 | ||
| NORM | 1.000000 | < R > | 1.798216 | < R2 > | 3.825620 | < 1/R > | .780152 | < 1/R**2 > | 2.413740 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.319354 | .88754271 |
| 2 | 1s | 7.341606 | .12366415 |
| 3 | 2s | 4.238151 | .01470460 |
| 4 | 3s | 5.685467 | -.02061285 |
| 5 | 4s | 9.051288 | .00573275 |
| 6 | 5s | 5.735948 | -.00399706 |
| 7 | 5s | 30.683591 | -.00005409 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325270 | < R2 > | .142685 | < 1/R > | 4.679172 | < 1/R**2 > | 44.605131 |
Total Energy= -24.23757591 a.u.
Kinetic Energy= 24.23757100 a.u.
Potential Energy= -48.47514691 a.u.
Virial Ratio = -2.00000020