(1s 2 2s 2 2p 6 3s 2 3p 3 3d 1 ) 3 D S 0
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 | 1.116879 | .21165043 |
| 2 | 4d | 1.376193 | -.22728779 |
| 3 | 5d | 1.728467 | .08672858 |
| 4 | 3d | .336555 | .99010565 |
| 5 | 3d | 6.072138 | .00100980 |
| 6 | 4d | 1.625132 | -.04428241 |
| ORB.ENERGY,a.u. | -.056064 | ||
| NORM | 1.000000 | < R > | 10.300303 | < R2 > | 121.838843 | < 1/R > | .114683 | < 1/R**2 > | .016429 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 4p | 2.724682 | -.11958814 |
| 2 | 2p | 6.018030 | .37233864 |
| 3 | 2p | 1.396623 | -.95803329 |
| 4 | 3p | 9.121045 | -.05251217 |
| 5 | 5p | 6.472952 | .06377922 |
| 6 | 4p | 26.697324 | -.00056074 |
| 7 | 5p | 77.739242 | -.00001373 |
| 8 | 3p | 32.361533 | -.00002815 |
| ORB.ENERGY,a.u. | -.331140 | ||
| NORM | 1.000000 | < R > | 1.880348 | < R2 > | 4.126971 | < 1/R > | .704905 | < 1/R**2 > | 1.093480 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.056753 | .55873657 |
| 2 | 1s | 12.590181 | .10234597 |
| 3 | 2s | 4.757818 | -.49791643 |
| 4 | 3s | 2.187649 | .54686827 |
| 5 | 4s | 3.808226 | .10172200 |
| 6 | 2s | 7.739885 | -.10060478 |
| 7 | 4s | 24.418686 | .00091526 |
| 8 | 2s | 24.362448 | -.00047376 |
| 9 | 5s | 1.458384 | -.02932551 |
| ORB.ENERGY,a.u. | -.897360 | ||
| NORM | 1.000000 | < R > | 1.659914 | < R2 > | 3.176978 | < 1/R > | .813149 | < 1/R**2 > | 3.791649 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.946102 | .44318478 |
| 2 | 3p | 6.916197 | .50873084 |
| 3 | 4p | 5.544683 | .15036802 |
| 4 | 5p | 4.022943 | .00650788 |
| 5 | 2p | 21.378167 | .00243217 |
| 6 | 3p | 49.772497 | .00002859 |
| 7 | 4p | 1.733696 | .00022721 |
| 8 | 5p | 60.831477 | .00001807 |
| ORB.ENERGY,a.u. | -6.523900 | ||
| NORM | 1.000000 | < R > | .440815 | < R2 > | .241761 | < 1/R > | 2.955408 | < 1/R**2 > | 12.209210 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.924504 | .37011056 |
| 2 | 2s | 6.883768 | -.73720947 |
| 3 | 3s | 6.024243 | -.38884307 |
| 4 | 4s | 4.885576 | -.02956143 |
| 5 | 3s | 15.824050 | .00936393 |
| 6 | 4s | 26.701271 | .00176020 |
| 7 | 5s | 2.568989 | -.00051295 |
| ORB.ENERGY,a.u. | -8.792300 | ||
| NORM | 1.000000 | < R > | .475535 | < R2 > | .268221 | < 1/R > | 3.074628 | < 1/R**2 > | 38.932688 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.563584 | 1.01357522 |
| 2 | 2s | 18.223955 | -.01501438 |
| 3 | 3s | 14.023118 | .01728986 |
| 4 | 4s | 62.615166 | -.00035965 |
| 5 | 4s | 6.671797 | .00185280 |
| 6 | 5s | 82.265735 | .00011291 |
| 7 | 5s | 7.109105 | -.00118498 |
| 8 | 2s | 23.677823 | -.00960520 |
| 9 | 2s | 212.717863 | .00000080 |
| 10 | 3s | 1.574669 | -.00001043 |
| ORB.ENERGY,a.u. | -91.231000 |
| NORM | 1.000000 | < R > | .097148 | < R2 > | .012686 | < 1/R > | 15.566710 | < 1/R**2 > | 488.819050 |
Total Energy= -397.23174241 a.u.
Kinetic Energy= 397.22924467 a.u.
Potential Energy= -794.46098708 a.u.
Virial Ratio = -2.00000629