(1s 2 2s 1 3d 1 ) 3 D C 2+
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 | 1.049397 | .94371463 |
| 2 | 3d | 2.300113 | .03608973 |
| 3 | 4d | 1.952824 | .01526915 |
| 4 | 5d | 6.418291 | -.00093202 |
| 5 | 5d | 1.071689 | .02661315 |
| 6 | 4d | 19.161955 | .00001605 |
| ORB.ENERGY,a.u. | -.518440 | ||
| NORM | 1.000000 | < R > | 3.302822 | < R2 > | 12.568821 | < 1/R > | .357272 | < 1/R**2 > | .155625 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.102297 | .32034865 |
| 2 | 2s | 2.159147 | -.86258419 |
| 3 | 3s | 2.652032 | -.22786969 |
| 4 | 4s | 6.301692 | .02859922 |
| 5 | 3s | 7.145607 | .02528113 |
| 6 | 5s | 2.220996 | -.02689653 |
| 7 | 4s | 2.122699 | .00570371 |
| 8 | 5s | 22.306925 | -.00009926 |
| 9 | 2s | 24.004131 | .00006208 |
| ORB.ENERGY,a.u. | -1.994900 | ||
| NORM | 1.000000 | < R > | 1.295424 | < R2 > | 1.964345 | < 1/R > | 1.104139 | < 1/R**2 > | 4.912658 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 5.281302 | .88504955 |
| 2 | 1s | 8.631847 | .12341256 |
| 3 | 2s | 4.517725 | .02009066 |
| 4 | 3s | 6.691592 | -.02282110 |
| 5 | 4s | 11.080652 | .00568048 |
| 6 | 5s | 6.444270 | -.00642230 |
| 7 | 5s | 44.606496 | -.00001803 |
| 8 | 4s | 2.644636 | .00053340 |
| ORB.ENERGY,a.u. | -12.472000 |
| NORM | 1.000000 | < R > | .267324 | < R2 > | .096209 | < 1/R > | 5.679496 | < 1/R**2 > | 65.503675 |
Total Energy= -35.29852481 a.u.
Kinetic Energy= 35.24451195 a.u.
Potential Energy= -70.54303676 a.u.
Virial Ratio = -2.00153252