(1s 1 2s 1 ) 3 S B 3+
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 | 4.159184 | .37922290 |
| 2 | 2s | 2.055196 | -.77355867 |
| 3 | 3s | 2.657424 | -.32419435 |
| 4 | 4s | 6.157674 | .00858202 |
| 5 | 5s | 2.640102 | -.02188641 |
| ORB.ENERGY,a.u. | -2.237200 | ||
| NORM | 1.000000 | < R > | 1.355321 | < R2 > | 2.138252 | < 1/R > | 1.055943 | < 1/R**2 > | 4.334240 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.909597 | .75905370 |
| 2 | 1s | 5.088394 | .25596525 |
| 3 | 2s | 5.327081 | -.01269815 |
| 4 | 3s | 5.994279 | -.00563432 |
| 5 | 4s | 13.157863 | .00073621 |
| 6 | 5s | 17.654071 | -.00024868 |
| 7 | 5s | 5.693501 | .00048783 |
| ORB.ENERGY,a.u. | -11.612000 |
| NORM | 1.000000 | < R > | .299690 | < R2 > | .119802 | < 1/R > | 5.005774 | < 1/R**2 > | 50.106817 |
Total Energy= -14.69362163 a.u.
Kinetic Energy= 14.73221930 a.u.
Potential Energy= -29.42584093 a.u.
Virial Ratio = -1.99738005