(1s 2 2s 2 2p 6 3s 2 3p 3 4d 1 ) 5 D S 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5242.
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 | 4d- electron | |
| 1 | 3d | .465302 | .48544889 |
| 2 | 4d | .258149 | -.46153045 |
| 3 | 3d | 1.251806 | .59940838 |
| 4 | 4d | 2.088412 | -.17476215 |
| 5 | 5d | 1.659915 | -.26613861 |
| 6 | 5d | .310263 | -.60994427 |
| 7 | 3d | 6.377502 | .00321151 |
| ORB.ENERGY,a.u. | -.036305 | ||
| NORM | 1.000001 | < R > | 16.838577 | < R2 > | 337.902624 | < 1/R > | .096429 | < 1/R**2 > | .023734 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 6.036563 | .36846077 |
| 2 | 2p | 1.392491 | -.95725270 |
| 3 | 3p | 9.161819 | -.05111271 |
| 4 | 5p | 6.498963 | .06444464 |
| 5 | 4p | 24.980198 | -.00059432 |
| 6 | 5p | 1.252464 | -.00408142 |
| 7 | 4p | 2.732998 | -.11760604 |
| 8 | 3p | 30.835816 | -.00012437 |
| 9 | 3p | .233171 | .00048782 |
| ORB.ENERGY,a.u. | -.331140 | ||
| NORM | 1.000000 | < R > | 1.888174 | < R2 > | 4.166710 | < 1/R > | .702396 | < 1/R**2 > | 1.086125 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.056296 | .55805950 |
| 2 | 1s | 12.590424 | .10224787 |
| 3 | 2s | 4.756430 | -.49742079 |
| 4 | 3s | 2.187202 | .54622325 |
| 5 | 4s | 3.814890 | .10188205 |
| 6 | 2s | 7.739228 | -.10049774 |
| 7 | 4s | 24.789716 | .00091537 |
| 8 | 2s | 23.577217 | -.00050855 |
| 9 | 5s | 1.441754 | -.02748902 |
| ORB.ENERGY,a.u. | -.897360 | ||
| NORM | 1.000000 | < R > | 1.661798 | < R2 > | 3.185347 | < 1/R > | .812352 | < 1/R**2 > | 3.784275 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.945810 | .44323605 |
| 2 | 3p | 6.916207 | .50868217 |
| 3 | 4p | 5.545158 | .15034629 |
| 4 | 5p | 4.028176 | .00649335 |
| 5 | 2p | 21.376891 | .00243320 |
| 6 | 3p | 49.810987 | .00002858 |
| 7 | 4p | 1.759272 | .00022896 |
| 8 | 5p | 60.731538 | .00001820 |
| ORB.ENERGY,a.u. | -6.523900 | ||
| NORM | 1.000000 | < R > | .440795 | < R2 > | .241735 | < 1/R > | 2.955510 | < 1/R**2 > | 12.209941 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.924544 | .37011699 |
| 2 | 2s | 6.883827 | -.73720814 |
| 3 | 3s | 6.024402 | -.38883987 |
| 4 | 4s | 4.886135 | -.02955633 |
| 5 | 3s | 15.829451 | .00935917 |
| 6 | 4s | 26.697264 | .00175878 |
| 7 | 5s | 2.560091 | -.00051582 |
| ORB.ENERGY,a.u. | -8.792300 | ||
| NORM | 1.000000 | < R > | .475524 | < R2 > | .268209 | < 1/R > | 3.074695 | < 1/R**2 > | 38.934255 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.563602 | 1.01357479 |
| 2 | 2s | 18.223037 | -.01501406 |
| 3 | 3s | 14.023530 | .01728934 |
| 4 | 4s | 62.622344 | -.00035975 |
| 5 | 4s | 6.671376 | .00185304 |
| 6 | 5s | 82.278902 | .00011295 |
| 7 | 5s | 7.108547 | -.00118498 |
| 8 | 2s | 23.678027 | -.00960526 |
| 9 | 2s | 213.203955 | .00000079 |
| 10 | 3s | 1.557826 | -.00001030 |
| ORB.ENERGY,a.u. | -91.231000 |
| NORM | 1.000000 | < R > | .097148 | < R2 > | .012686 | < 1/R > | 15.566733 | < 1/R**2 > | 488.820145 |
Total Energy= -397.20525546 a.u.
Kinetic Energy= 397.20955172 a.u.
Potential Energy= -794.41480717 a.u.
Virial Ratio = -1.99998918