(1s 2 2s 1 3s 1 ) 3 S B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3030.
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 | 3s- electron | |
| 1 | 1s | 4.415780 | .10228474 |
| 2 | 2s | 1.210259 | -.58910288 |
| 3 | 3s | .838642 | 1.30824301 |
| 4 | 4s | 2.627663 | -.07851377 |
| 5 | 5s | 4.602337 | -.02223576 |
| 6 | 4s | 9.795200 | .00112267 |
| 7 | 5s | .732462 | .00462943 |
| ORB.ENERGY,a.u. | -.324190 | ||
| NORM | 1.000000 | < R > | 4.741921 | < R2 > | 25.286604 | < 1/R > | .280162 | < 1/R**2 > | .420480 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.443427 | .27952543 |
| 2 | 2s | 1.627696 | -.76605952 |
| 3 | 3s | 2.239587 | -.29676791 |
| 4 | 4s | 5.424561 | .02434333 |
| 5 | 3s | 6.119525 | .02012070 |
| 6 | 5s | 1.818117 | -.01028631 |
| 7 | 5s | 20.241105 | -.00016573 |
| 8 | 3s | 54.808739 | .00000864 |
| ORB.ENERGY,a.u. | -.546750 | ||
| NORM | 1.000000 | < R > | 1.632040 | < R2 > | 3.114183 | < 1/R > | .867066 | < 1/R**2 > | 3.014656 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.315555 | .88421798 |
| 2 | 1s | 7.232955 | .12860703 |
| 3 | 2s | 2.883648 | .01972224 |
| 4 | 3s | 5.104226 | -.02462529 |
| 5 | 4s | 8.861160 | .00594329 |
| 6 | 5s | 4.495197 | -.00715457 |
| 7 | 3s | 15.998964 | -.00021717 |
| 8 | 4s | .772869 | -.00032322 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325348 | < R2 > | .142830 | < 1/R > | 4.679350 | < 1/R**2 > | 44.613374 |
Total Energy= -23.69291020 a.u.
Kinetic Energy= 23.70012272 a.u.
Potential Energy= -47.39303292 a.u.
Virial Ratio = -1.99969568