(1s 2 2s 2 2p 4 3d 1 ) 4 D P 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4232.
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 | 2.541580 | 1.14485782 |
| 2 | 3d | 6.176412 | .04821496 |
| 3 | 4d | 3.135905 | -.17855936 |
| 4 | 5d | 8.688561 | -.00126117 |
| 5 | 5d | 2.331226 | .00984724 |
| 6 | 4d | 37.459430 | .00002929 |
| ORB.ENERGY,a.u. | -2.923200 | ||
| NORM | 1.000000 | < R > | 1.342741 | < R2 > | 2.093667 | < 1/R > | .889286 | < 1/R**2 > | .981776 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.443369 | 1.39035033 |
| 2 | 3p | 4.987357 | -.53418557 |
| 3 | 2p | 10.321516 | .12424303 |
| 4 | 4p | 11.867334 | .02054546 |
| 5 | 5p | 5.659833 | .00646468 |
| 6 | 4p | 4.304850 | -.02431535 |
| 7 | 5p | 35.429818 | -.00024313 |
| 8 | 3p | 2.832624 | .00209634 |
| 9 | 3p | 25.361770 | -.00022319 |
| ORB.ENERGY,a.u. | -10.451000 | ||
| NORM | 1.000000 | < R > | .443074 | < R2 > | .241345 | < 1/R > | 2.903539 | < 1/R**2 > | 11.633490 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.005119 | .38723003 |
| 2 | 2s | 6.275131 | -.84656725 |
| 3 | 3s | 5.678723 | -.29866838 |
| 4 | 4s | 16.473770 | .00919462 |
| 5 | 3s | 19.979451 | .00567235 |
| 6 | 5s | 29.160990 | .00101592 |
| 7 | 5s | 5.307649 | -.00609081 |
| 8 | 3s | 46.287745 | -.00010041 |
| ORB.ENERGY,a.u. | -11.509000 | ||
| NORM | 1.000000 | < R > | .490692 | < R2 > | .283988 | < 1/R > | 2.977846 | < 1/R**2 > | 36.285752 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.211399 | .92279096 |
| 2 | 1s | 20.927780 | .07367412 |
| 3 | 2s | 8.795077 | .02032425 |
| 4 | 3s | 10.800184 | -.02027673 |
| 5 | 4s | 13.368725 | .00938398 |
| 6 | 5s | 36.106776 | .00086941 |
| 7 | 4s | 85.280624 | -.00003199 |
| ORB.ENERGY,a.u. | -84.413000 |
| NORM | 1.000000 | < R > | .103530 | < R2 > | .014393 | < 1/R > | 14.597652 | < 1/R**2 > | 429.700209 |
Total Energy= -319.54547956 a.u.
Kinetic Energy= 319.61143532 a.u.
Potential Energy= -639.15691488 a.u.
Virial Ratio = -1.99979364