(1s 2 2s 2 3d 1 ) 2 D C +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | .681925 | .95989894 |
| 2 | 3d | 1.887355 | .03990979 |
| 3 | 4d | 13.257816 | .00003390 |
| 4 | 5d | 1.554676 | .02614494 |
| ORB.ENERGY,a.u. | -.228420 | ||
| NORM | 1.000000 | < R > | 4.998075 | < R2 > | 28.809936 | < 1/R > | .236962 | < 1/R**2 > | .069134 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.458093 | .26759101 |
| 2 | 2s | 1.814046 | -.72947408 |
| 3 | 3s | 3.118459 | -.27816447 |
| 4 | 4s | 7.446737 | .01136824 |
| 5 | 5s | 2.974676 | -.05504736 |
| 6 | 3s | 7.556669 | .01115457 |
| 7 | 4s | 23.507215 | -.00011343 |
| 8 | 3s | 1.121510 | -.00175923 |
| ORB.ENERGY,a.u. | -1.393000 | ||
| NORM | 1.000000 | < R > | 1.376864 | < R2 > | 2.233522 | < 1/R > | 1.031078 | < 1/R**2 > | 4.259227 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 5.202946 | .71566375 |
| 2 | 1s | 8.161611 | .23036221 |
| 3 | 2s | 6.404473 | .08088245 |
| 4 | 3s | 6.889973 | -.01385569 |
| 5 | 4s | 11.045064 | .00536229 |
| 6 | 5s | 7.322621 | -.00214724 |
| 7 | 3s | 22.870240 | -.00008250 |
| ORB.ENERGY,a.u. | -12.178000 |
| NORM | 1.000000 | < R > | .267407 | < R2 > | .096247 | < 1/R > | 5.677264 | < 1/R**2 > | 65.454081 |
Total Energy= -36.63864468 a.u.
Kinetic Energy= 36.63691830 a.u.
Potential Energy= -73.27556297 a.u.
Virial Ratio = -2.00004712