(1s 2 2s 2 2p 6 3s 2 3p 2 5d 1 ) 2 P S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2152.
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 | 5d- electron | |
| 1 | 3d | .861817 | .37974035 |
| 2 | 4d | .499422 | -2.00324798 |
| 3 | 5d | .436585 | 2.21580410 |
| 4 | 3d | 1.855207 | .19839878 |
| 5 | 4d | 2.278732 | -.07842785 |
| 6 | 5d | 5.300660 | .00395807 |
| 7 | 3d | 6.216240 | .00617129 |
| ORB.ENERGY,a.u. | -.248640 | ||
| NORM | 1.000009 | < R > | 14.452665 | < R2 > | 238.389194 | < 1/R > | .103190 | < 1/R**2 > | .029652 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.514707 | .32449512 |
| 2 | 2p | 1.452028 | -.76463099 |
| 3 | 3p | 2.182744 | -.35217548 |
| 4 | 2p | 8.899920 | .08967061 |
| 5 | 4p | 1.432450 | .02596863 |
| 6 | 3p | 13.945829 | -.00362424 |
| 7 | 4p | 32.216551 | -.00013166 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.773260 | < R2 > | 3.641116 | < 1/R > | .748170 | < 1/R**2 > | 1.233823 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.451615 | -.12457417 |
| 2 | 1s | 11.239670 | .20811427 |
| 3 | 1s | 36.609476 | .00042202 |
| 4 | 2s | 5.229070 | -.38060744 |
| 5 | 3s | 2.222304 | .88600376 |
| 6 | 4s | 3.845494 | .17909895 |
| 7 | 5s | 2.037848 | .03943471 |
| 8 | 3s | 31.696300 | -.00040553 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.599856 | < R2 > | 2.932669 | < 1/R > | .843957 | < 1/R**2 > | 4.103583 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080386 | .43001405 |
| 2 | 3p | 7.049671 | .50732566 |
| 3 | 4p | 5.663811 | .16631679 |
| 4 | 5p | 4.165540 | .00817217 |
| 5 | 2p | 26.897821 | .00119044 |
| 6 | 3p | 27.540097 | .00066072 |
| 7 | 4p | 1.906000 | .00040120 |
| 8 | 5p | 47.252463 | -.00002660 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440584 | < R2 > | .241493 | < 1/R > | 2.956721 | < 1/R**2 > | 12.218914 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999805 | .36724547 |
| 2 | 2s | 6.340962 | -.76537208 |
| 3 | 3s | 5.385013 | -.16479466 |
| 4 | 4s | 25.530891 | .00217378 |
| 5 | 2s | 5.214897 | -.19276862 |
| 6 | 3s | 16.738260 | .00651409 |
| 7 | 4s | 3.698991 | -.00344516 |
| 8 | 5s | 54.430755 | .00003413 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475045 | < R2 > | .267592 | < 1/R > | 3.077589 | < 1/R**2 > | 39.001083 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554500 | 1.01449620 |
| 2 | 2s | 21.754518 | -.02193024 |
| 3 | 3s | 10.719811 | .02053464 |
| 4 | 4s | 64.131412 | -.00032732 |
| 5 | 4s | 11.368131 | .00171468 |
| 6 | 5s | 84.423637 | .00010260 |
| 7 | 5s | 13.173153 | -.00938966 |
| 8 | 2s | 194.520761 | .00000082 |
| 9 | 3s | 1.918125 | -.00011794 |
| 10 | 2s | 1.503410 | .00012049 |
| 11 | 3s | 162.608019 | -.00000062 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567287 | < 1/R**2 > | 488.846907 |
Total Energy= -396.42620577 a.u.
Kinetic Energy= 396.42660924 a.u.
Potential Energy= -792.85281501 a.u.
Virial Ratio = -1.99999898