(1s 2 2s 2 2p 3 3d 1 ) 3 D F +
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 | .680534 | .97055804 |
| 2 | 3d | 3.435633 | .00671898 |
| 3 | 4d | 2.340434 | .00488683 |
| 4 | 5d | 8.266851 | -.00011408 |
| 5 | 5d | .728230 | .03149869 |
| ORB.ENERGY,a.u. | -.223460 | ||
| NORM | 1.000000 | < R > | 5.193532 | < R2 > | 30.902521 | < 1/R > | .225780 | < 1/R**2 > | .061888 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.528539 | .73912837 |
| 2 | 2p | 4.206801 | .26223315 |
| 3 | 2p | 8.641916 | .01977034 |
| 4 | 3p | 3.365219 | .00022709 |
| 5 | 4p | 2.366368 | .02409312 |
| 6 | 5p | 11.038454 | .00360916 |
| 7 | 5p | 1.045386 | -.00017938 |
| ORB.ENERGY,a.u. | -1.981200 | ||
| NORM | 1.000000 | < R > | .878121 | < R2 > | .959258 | < 1/R > | 1.487068 | < 1/R**2 > | 3.109659 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.534823 | .31230994 |
| 2 | 2s | 3.285900 | -.83639688 |
| 3 | 3s | 2.750087 | -.26962884 |
| 4 | 4s | 11.098141 | .00925951 |
| 5 | 3s | 11.778970 | .00781481 |
| 6 | 5s | 7.853649 | -.00529557 |
| 7 | 5s | 35.002559 | -.00008642 |
| 8 | 4s | 1.337170 | -.00042284 |
| 9 | 3s | 30.330552 | -.00010836 |
| ORB.ENERGY,a.u. | -1.920100 | ||
| NORM | 1.000000 | < R > | .921016 | < R2 > | 1.009810 | < 1/R > | 1.565197 | < 1/R**2 > | 10.024764 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.099725 | .85247146 |
| 2 | 1s | 11.747630 | .15444907 |
| 3 | 2s | 8.196326 | -.00552407 |
| 4 | 3s | 5.348721 | .00327921 |
| 5 | 4s | 17.424746 | .00387557 |
| 6 | 5s | 87.744354 | -.00000215 |
| 7 | 3s | 18.024735 | -.00007605 |
| 8 | 5s | 2.481932 | .00005489 |
| ORB.ENERGY,a.u. | -26.471000 |
| NORM | 1.000000 | < R > | .175513 | < R2 > | .041467 | < 1/R > | 8.636922 | < 1/R**2 > | 151.003850 |
Total Energy= -97.83671412 a.u.
Kinetic Energy= 97.83243962 a.u.
Potential Energy= -195.66915374 a.u.
Virial Ratio = -2.00004369