(1s 2 2s 2 2p 6 3s 2 3p 5 4d 1 ) 3 D Ar 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3242.
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 | 4d- electron | |
| 1 | 3d | 1.082892 | .47269838 |
| 2 | 4d | .249712 | -1.65895885 |
| 3 | 3d | .304207 | 1.16354809 |
| 4 | 4d | 1.764082 | -.18615180 |
| 5 | 5d | 1.398746 | -.22927613 |
| 6 | 3d | 4.475048 | .00601982 |
| 7 | 4d | 13.026828 | .00042584 |
| 8 | 5d | 45.687428 | .00001853 |
| ORB.ENERGY,a.u. | -.032177 | ||
| NORM | 1.000001 | < R > | 19.904051 | < R2 > | 460.360521 | < 1/R > | .072109 | < 1/R**2 > | .011299 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 5.171394 | .29457365 |
| 2 | 2p | 1.647244 | -.93370484 |
| 3 | 3p | 3.194864 | -.18042964 |
| 4 | 2p | 7.952281 | .18285135 |
| 5 | 3p | 9.791713 | -.05872923 |
| 6 | 4p | 27.962609 | -.00081420 |
| 7 | 4p | 1.194454 | -.02844012 |
| 8 | 5p | 59.562525 | -.00003743 |
| 9 | 3p | .935309 | .02197743 |
| 10 | 3p | 47.606350 | -.00005457 |
| 11 | 5p | .778102 | -.00084208 |
| ORB.ENERGY,a.u. | -.542220 | ||
| NORM | 1.000000 | < R > | 1.559387 | < R2 > | 2.864908 | < 1/R > | .863022 | < 1/R**2 > | 1.651480 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.286530 | .81234793 |
| 2 | 1s | 10.264819 | .17076706 |
| 3 | 2s | 5.407829 | -.67752170 |
| 4 | 3s | 2.827283 | .45077789 |
| 5 | 4s | 5.540583 | .05930168 |
| 6 | 2s | 10.388112 | -.15242502 |
| 7 | 2s | 16.794734 | -.00902466 |
| 8 | 5s | 1.819103 | -.05007279 |
| 9 | 4s | 31.176056 | .00061116 |
| ORB.ENERGY,a.u. | -1.228000 | ||
| NORM | 1.000000 | < R > | 1.381796 | < R2 > | 2.203618 | < 1/R > | .988553 | < 1/R**2 > | 5.723294 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.929701 | .47309693 |
| 2 | 3p | 8.056844 | .47295094 |
| 3 | 4p | 6.733025 | .14364496 |
| 4 | 5p | 5.297751 | .01114986 |
| 5 | 2p | 20.933284 | .00547031 |
| 6 | 5p | 15.948739 | -.00567597 |
| 7 | 3p | 44.043834 | .00005586 |
| 8 | 3p | 2.024488 | .00182827 |
| ORB.ENERGY,a.u. | -9.149100 | ||
| NORM | 1.000000 | < R > | .375606 | < R2 > | .174715 | < 1/R > | 3.448739 | < 1/R**2 > | 16.516988 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.343372 | .38923366 |
| 2 | 2s | 7.634506 | -.82053574 |
| 3 | 3s | 6.808346 | -.29465516 |
| 4 | 4s | 30.783738 | .00337492 |
| 5 | 3s | 14.440255 | .01383728 |
| 6 | 2s | 4.008055 | -.04578832 |
| 7 | 5s | 2.985441 | -.00537223 |
| 8 | 5s | 41.232248 | -.00056235 |
| 9 | 2s | 104.987893 | -.00000287 |
| 10 | 4s | 2.699877 | .00611292 |
| ORB.ENERGY,a.u. | -12.019000 | ||
| NORM | 1.000000 | < R > | .412084 | < R2 > | .201005 | < 1/R > | 3.556890 | < 1/R**2 > | 52.021450 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.580400 | 1.00987077 |
| 2 | 2s | 22.430725 | -.01729947 |
| 3 | 3s | 14.908106 | .01755758 |
| 4 | 4s | 51.032071 | -.00050579 |
| 5 | 4s | 12.557854 | .00288650 |
| 6 | 5s | 60.231119 | .00012312 |
| 7 | 5s | 15.991817 | -.00410155 |
| 8 | 2s | 34.415013 | -.00228273 |
| 9 | 2s | 84.922900 | .00004487 |
| 10 | 5s | 3.962694 | -.00003463 |
| ORB.ENERGY,a.u. | -117.850000 |
| NORM | 1.000000 | < R > | .086101 | < R2 > | .009959 | < 1/R > | 17.553539 | < 1/R**2 > | 621.142301 |
Total Energy= -526.30798892 a.u.
Kinetic Energy= 526.30672881 a.u.
Potential Energy= -1052.61471773 a.u.
Virial Ratio = -2.00000239