(1s 2 2s 2 2p 6 3s 2 3d 1 ) 2 D P 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 1.149318 | 1.21930756 |
| 2 | 4d | 1.321797 | -.31673866 |
| 3 | 3d | 2.629316 | .21760570 |
| 4 | 4d | 3.293101 | -.07454483 |
| 5 | 5d | 5.464790 | -.00826302 |
| 6 | 3d | 7.360792 | .00499163 |
| ORB.ENERGY,a.u. | -.588060 | ||
| NORM | 1.000000 | < R > | 2.717882 | < R2 > | 8.732181 | < 1/R > | .450723 | < 1/R**2 > | .262360 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 6.243005 | -.11196154 |
| 2 | 1s | 10.741830 | .18326148 |
| 3 | 1s | 52.684028 | .00011431 |
| 4 | 2s | 4.823375 | -.35799136 |
| 5 | 3s | 2.060791 | .87056944 |
| 6 | 4s | 3.320812 | .17872170 |
| 7 | 3s | 31.042727 | -.00069430 |
| 8 | 5s | 1.942236 | .04463570 |
| ORB.ENERGY,a.u. | -1.571700 | ||
| NORM | 1.000000 | < R > | 1.740178 | < R2 > | 3.461368 | < 1/R > | .771847 | < 1/R**2 > | 3.403936 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.146084 | .45325926 |
| 2 | 3p | 6.275710 | .49882008 |
| 3 | 4p | 5.010013 | .15214475 |
| 4 | 5p | 3.560515 | .00540961 |
| 5 | 2p | 17.597669 | .00437512 |
| 6 | 5p | 35.031156 | -.00019128 |
| 7 | 4p | 107.054423 | .00000488 |
| 8 | 3p | 220.813801 | .00000052 |
| 9 | 4p | 1.242004 | .00008325 |
| ORB.ENERGY,a.u. | -6.198300 | ||
| NORM | 1.000000 | < R > | .482280 | < R2 > | .290276 | < 1/R > | 2.711253 | < 1/R**2 > | 10.317279 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.232997 | .35901628 |
| 2 | 2s | 5.459659 | -.77341601 |
| 3 | 3s | 4.833252 | -.17041580 |
| 4 | 4s | 19.324991 | .00596167 |
| 5 | 2s | 6.613632 | -.17880711 |
| 6 | 3s | 20.878838 | .00370908 |
| 7 | 5s | 36.172328 | .00021806 |
| 8 | 4s | 3.292133 | -.00095038 |
| 9 | 2s | 62.288363 | .00001171 |
| ORB.ENERGY,a.u. | -8.262700 | ||
| NORM | 1.000000 | < R > | .514054 | < R2 > | .313702 | < 1/R > | 2.840096 | < 1/R**2 > | 33.236881 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.570388 | 1.01434891 |
| 2 | 2s | 20.438136 | -.02219857 |
| 3 | 3s | 10.616786 | .01918169 |
| 4 | 4s | 58.619980 | -.00051525 |
| 5 | 4s | 10.091310 | .00283243 |
| 6 | 5s | 74.497061 | .00018912 |
| 7 | 5s | 12.476411 | -.00816648 |
| 8 | 2s | 2.722874 | -.00010122 |
| 9 | 2s | 3.259711 | .00023764 |
| 10 | 3s | 122.949647 | -.00000981 |
| ORB.ENERGY,a.u. | -80.167000 |
| NORM | 1.000000 | < R > | .103785 | < R2 > | .014482 | < 1/R > | 14.575317 | < 1/R**2 > | 428.686337 |
Total Energy= -339.15508537 a.u.
Kinetic Energy= 339.15209303 a.u.
Potential Energy= -678.30717840 a.u.
Virial Ratio = -2.00000882