(1s 2 2s 2 2p 2 3d 1 ) 2 F N 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2332.
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 | .339147 | .97744488 |
| 2 | 3d | 2.283080 | .00230369 |
| 3 | 4d | 1.313116 | .00169156 |
| 4 | 5d | .364350 | .02582492 |
| 5 | 5d | 14.338583 | .00000659 |
| ORB.ENERGY,a.u. | -.055864 | ||
| NORM | 1.000000 | < R > | 10.420106 | < R2 > | 124.221156 | < 1/R > | .112186 | < 1/R**2 > | .015173 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.750784 | .72686712 |
| 2 | 2p | 2.998258 | .28161729 |
| 3 | 2p | 6.888501 | .01581257 |
| 4 | 3p | 1.110219 | .02553387 |
| 5 | 2p | 5.782109 | .00480346 |
| 6 | 5p | 8.120393 | .00442466 |
| 7 | 5p | 12.076484 | .00018709 |
| 8 | 5p | 1.209726 | -.00763001 |
| ORB.ENERGY,a.u. | -.891580 | ||
| NORM | 1.000000 | < R > | 1.243603 | < R2 > | 1.932011 | < 1/R > | 1.055962 | < 1/R**2 > | 1.580477 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.896117 | .28635764 |
| 2 | 2s | 2.456743 | -.83227945 |
| 3 | 3s | 1.981737 | -.26778114 |
| 4 | 4s | 8.322466 | .02247807 |
| 5 | 3s | 10.207187 | .00706254 |
| 6 | 5s | 2.855927 | -.01464548 |
| 7 | 5s | 16.393466 | .00094697 |
| 8 | 3s | .961438 | -.00057269 |
| ORB.ENERGY,a.u. | -.654320 | ||
| NORM | 1.000000 | < R > | 1.252928 | < R2 > | 1.874598 | < 1/R > | 1.140784 | < 1/R**2 > | 5.286492 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 6.230006 | .71793068 |
| 2 | 1s | 9.301930 | .22517090 |
| 3 | 1s | 2.651865 | .00483317 |
| 4 | 2s | 6.903984 | .08342255 |
| 5 | 3s | 7.777208 | -.02158512 |
| 6 | 4s | 12.680335 | .00689201 |
| 7 | 5s | 28.045554 | .00017142 |
| ORB.ENERGY,a.u. | -15.024000 |
| NORM | 1.000000 | < R > | .228085 | < R2 > | .070094 | < 1/R > | 6.656725 | < 1/R**2 > | 89.910923 |
Total Energy= -53.94472749 a.u.
Kinetic Energy= 53.94386885 a.u.
Potential Energy= -107.88859634 a.u.
Virial Ratio = -2.00001592