(1s 2 2s 2 2p 5 3d 1 ) 3 D P 5+
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 | 2.084145 | 1.11703666 |
| 2 | 3d | 5.562048 | .05123695 |
| 3 | 4d | 2.523141 | -.14015961 |
| 4 | 5d | 8.206129 | -.00538717 |
| 5 | 4d | 21.350516 | .00004058 |
| 6 | 3d | 22.443249 | .00004374 |
| ORB.ENERGY,a.u. | -2.076000 | ||
| NORM | 1.000000 | < R > | 1.629818 | < R2 > | 3.077397 | < 1/R > | .731710 | < 1/R**2 > | .666083 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.768525 | 1.24233991 |
| 2 | 3p | 5.553842 | -.33134599 |
| 3 | 2p | 11.121189 | .08384347 |
| 4 | 4p | 13.353277 | .01495867 |
| 5 | 5p | 82.382692 | .00001221 |
| 6 | 5p | 3.200019 | .00086132 |
| ORB.ENERGY,a.u. | -8.784600 | ||
| NORM | 1.000000 | < R > | .460237 | < R2 > | .261944 | < 1/R > | 2.814310 | < 1/R**2 > | 11.010947 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.135221 | .37208901 |
| 2 | 2s | 6.149773 | -.83343489 |
| 3 | 3s | 5.424634 | -.30298090 |
| 4 | 4s | 18.323454 | .00440298 |
| 5 | 3s | 17.473204 | .00669229 |
| 6 | 5s | 36.332778 | .00043384 |
| 7 | 5s | 4.896172 | -.00462311 |
| ORB.ENERGY,a.u. | -10.202000 | ||
| NORM | 1.000000 | < R > | .502053 | < R2 > | .298137 | < 1/R > | 2.908290 | < 1/R**2 > | 34.728404 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.204919 | .92329935 |
| 2 | 1s | 20.989262 | .07299117 |
| 3 | 2s | 8.547004 | .02099937 |
| 4 | 3s | 10.660297 | -.02129825 |
| 5 | 4s | 13.408621 | .01066931 |
| 6 | 5s | 35.797960 | .00080287 |
| 7 | 4s | 81.178420 | -.00003894 |
| ORB.ENERGY,a.u. | -82.286000 |
| NORM | 1.000000 | < R > | .103669 | < R2 > | .014441 | < 1/R > | 14.585471 | < 1/R**2 > | 429.148587 |
Total Energy= -328.41693386 a.u.
Kinetic Energy= 328.39247400 a.u.
Potential Energy= -656.80940786 a.u.
Virial Ratio = -2.00007448