(1s 2 2s 2 2p 3 3d 1 ) 5 D F +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5232.
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 | .696360 | .95093462 |
| 2 | 5d | 4.309347 | -.00292510 |
| 3 | 3d | 2.635407 | .03479108 |
| 4 | 4d | 1.708779 | .02847115 |
| 5 | 5d | .705457 | .02676478 |
| 6 | 4d | 16.738249 | .00003113 |
| ORB.ENERGY,a.u. | -.228770 | ||
| NORM | 1.000000 | < R > | 4.970872 | < R2 > | 28.565103 | < 1/R > | .239720 | < 1/R**2 > | .071914 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.499283 | .75099605 |
| 2 | 2p | 4.241874 | .26622871 |
| 3 | 2p | 8.878576 | .01734074 |
| 4 | 3p | 2.704572 | -.00600663 |
| 5 | 4p | 2.111026 | .01715977 |
| 6 | 5p | 11.215512 | .00288724 |
| 7 | 5p | .824809 | .00025675 |
| ORB.ENERGY,a.u. | -1.986500 | ||
| NORM | 1.000000 | < R > | .879789 | < R2 > | .964027 | < 1/R > | 1.485421 | < 1/R**2 > | 3.104376 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.479995 | .31575332 |
| 2 | 2s | 3.325222 | -.84293189 |
| 3 | 3s | 2.754480 | -.26805072 |
| 4 | 4s | 10.563037 | .01273807 |
| 5 | 3s | 11.739260 | .00952434 |
| 6 | 5s | 3.818516 | -.00895720 |
| 7 | 5s | 31.332587 | -.00008451 |
| 8 | 4s | 1.655303 | -.00098146 |
| 9 | 3s | 25.127430 | -.00022296 |
| ORB.ENERGY,a.u. | -1.920100 | ||
| NORM | 1.000000 | < R > | .921100 | < R2 > | 1.010100 | < 1/R > | 1.565167 | < 1/R**2 > | 10.024775 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.103510 | .85234100 |
| 2 | 1s | 11.756710 | .15401080 |
| 3 | 2s | 7.815771 | -.00543857 |
| 4 | 3s | 5.618805 | .00370811 |
| 5 | 4s | 17.302140 | .00394102 |
| 6 | 5s | 3.351149 | .00011059 |
| ORB.ENERGY,a.u. | -26.471000 |
| NORM | 1.000000 | < R > | .175510 | < R2 > | .041466 | < 1/R > | 8.637004 | < 1/R**2 > | 151.006082 |
Total Energy= -97.83690123 a.u.
Kinetic Energy= 97.83775116 a.u.
Potential Energy= -195.67465239 a.u.
Virial Ratio = -1.99999131