(1s 1 3d 1 ) 3 D Li +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 3d- electron | |
| 1 | 3d | .680258 | .93627471 |
| 2 | 3d | 2.752614 | .00089087 |
| 3 | 4d | .668569 | .06819570 |
| 4 | 5d | 9.701954 | .00005488 |
| ORB.ENERGY,a.u. | -.222890 | ||
| NORM | 1.000000 | < R > | 5.244432 | < R2 > | 31.441736 | < 1/R > | .222566 | < 1/R**2 > | .059505 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 2.930174 | .75883518 |
| 2 | 1s | 3.102195 | .25434613 |
| 3 | 2s | 2.935413 | -.01451993 |
| 4 | 3s | 2.984228 | -.00084870 |
| 5 | 4s | 2.233797 | .00020830 |
| ORB.ENERGY,a.u. | -4.222900 |
| NORM | 1.000000 | < R > | .500060 | < R2 > | .333444 | < 1/R > | 2.999812 | < 1/R**2 > | 17.998354 |
Total Energy= -4.72443584 a.u.
Kinetic Energy= 4.72234874 a.u.
Potential Energy= -9.44678458 a.u.
Virial Ratio = -2.00044196