(1s 2 2s 2 2p 6 3s 2 3p 3 5d 1 ) 3 D S 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
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 | 4d | .348527 | 1.39061567 |
| 2 | 3d | .152251 | -5.19734015 |
| 3 | 5d | .186687 | 4.66248518 |
| 4 | 3d | .461311 | .34732419 |
| 5 | 4d | .516377 | .00427624 |
| 6 | 5d | 2.303724 | .00699178 |
| 7 | 4d | 3.397968 | .00683518 |
| 8 | 3d | 5.510463 | .00137312 |
| ORB.ENERGY,a.u. | -.020189 | ||
| NORM | .999972 | < R > | 34.064133 | < R2 > | 1318.920109 | < 1/R > | .041332 | < 1/R**2 > | .003752 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 4p | 2.728278 | -.11617760 |
| 2 | 2p | 6.017598 | .37270479 |
| 3 | 2p | 1.397222 | -.95853503 |
| 4 | 3p | 9.128958 | -.05257614 |
| 5 | 5p | 6.463366 | .06435355 |
| 6 | 4p | 26.602341 | -.00058651 |
| 7 | 5p | 71.448380 | -.00001175 |
| 8 | 3p | 39.582511 | -.00003183 |
| 9 | 3p | 2.085445 | -.00341658 |
| ORB.ENERGY,a.u. | -.331140 | ||
| NORM | 1.000000 | < R > | 1.880243 | < R2 > | 4.126414 | < 1/R > | .704933 | < 1/R**2 > | 1.093544 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.057013 | .55869773 |
| 2 | 1s | 12.590510 | .10235899 |
| 3 | 2s | 4.757940 | -.49798717 |
| 4 | 3s | 2.187950 | .54694943 |
| 5 | 4s | 3.806859 | .10174311 |
| 6 | 2s | 7.739251 | -.10063143 |
| 7 | 4s | 24.425403 | .00091430 |
| 8 | 2s | 24.361982 | -.00047395 |
| 9 | 5s | 1.453525 | -.02958275 |
| ORB.ENERGY,a.u. | -.897360 | ||
| NORM | 1.000000 | < R > | 1.659531 | < R2 > | 3.175163 | < 1/R > | .813296 | < 1/R**2 > | 3.792961 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.946105 | .44318365 |
| 2 | 3p | 6.916200 | .50873148 |
| 3 | 4p | 5.544692 | .15036809 |
| 4 | 5p | 4.023475 | .00650649 |
| 5 | 2p | 21.377923 | .00243227 |
| 6 | 3p | 49.781562 | .00002858 |
| 7 | 4p | 1.741207 | .00022530 |
| 8 | 5p | 60.830813 | .00001808 |
| ORB.ENERGY,a.u. | -6.523900 | ||
| NORM | 1.000000 | < R > | .440815 | < R2 > | .241761 | < 1/R > | 2.955407 | < 1/R**2 > | 12.209200 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.924492 | .37011105 |
| 2 | 2s | 6.883775 | -.73720980 |
| 3 | 3s | 6.024240 | -.38884380 |
| 4 | 4s | 4.885604 | -.02956118 |
| 5 | 3s | 15.823784 | .00936418 |
| 6 | 4s | 26.701147 | .00176034 |
| 7 | 5s | 2.569855 | -.00051265 |
| ORB.ENERGY,a.u. | -8.792300 | ||
| NORM | 1.000000 | < R > | .475535 | < R2 > | .268221 | < 1/R > | 3.074628 | < 1/R**2 > | 38.932685 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.563584 | 1.01357520 |
| 2 | 2s | 18.223975 | -.01501437 |
| 3 | 3s | 14.023100 | .01728989 |
| 4 | 4s | 62.617401 | -.00035965 |
| 5 | 4s | 6.671727 | .00185272 |
| 6 | 5s | 82.270632 | .00011292 |
| 7 | 5s | 7.108959 | -.00118493 |
| 8 | 2s | 23.677833 | -.00960521 |
| 9 | 2s | 212.586184 | .00000080 |
| 10 | 3s | 1.573804 | -.00001043 |
| ORB.ENERGY,a.u. | -91.231000 |
| NORM | 1.000000 | < R > | .097148 | < R2 > | .012686 | < 1/R > | 15.566709 | < 1/R**2 > | 488.819016 |
Total Energy= -397.19417478 a.u.
Kinetic Energy= 397.19337743 a.u.
Potential Energy= -794.38755221 a.u.
Virial Ratio = -2.00000201