(1s 2 2s 2 2p 6 3s 2 3p 5 3d 1 ) 1 D Ar 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1232.
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 | .345028 | 1.14925126 |
| 2 | 4d | .439206 | -.17881537 |
| 3 | 3d | 1.480958 | .32840138 |
| 4 | 4d | 1.843023 | -.37806720 |
| 5 | 5d | 2.210726 | .12782077 |
| 6 | 3d | 6.806989 | .00218402 |
| 7 | 4d | 20.535404 | .00003249 |
| 8 | 5d | .504377 | .01000476 |
| ORB.ENERGY,a.u. | -.056588 | ||
| NORM | 1.000000 | < R > | 9.894357 | < R2 > | 114.180239 | < 1/R > | .124605 | < 1/R**2 > | .022280 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 5.237673 | .30107960 |
| 2 | 2p | 1.652332 | -.94732733 |
| 3 | 3p | 3.179942 | -.17031189 |
| 4 | 2p | 7.898232 | .18070416 |
| 5 | 3p | 9.619801 | -.06420133 |
| 6 | 4p | 25.057772 | -.00090818 |
| 7 | 4p | 1.403035 | -.03704888 |
| 8 | 5p | 50.333043 | -.00002466 |
| 9 | 3p | 1.277735 | .03466124 |
| 10 | 3p | 31.678077 | -.00022105 |
| ORB.ENERGY,a.u. | -.542220 | ||
| NORM | 1.000000 | < R > | 1.559826 | < R2 > | 2.867061 | < 1/R > | .862872 | < 1/R**2 > | 1.651042 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.286464 | .81266288 |
| 2 | 1s | 10.257484 | .17092192 |
| 3 | 2s | 5.407797 | -.67758253 |
| 4 | 3s | 2.827717 | .45070283 |
| 5 | 4s | 5.545201 | .05909388 |
| 6 | 2s | 10.383805 | -.15249259 |
| 7 | 2s | 16.738466 | -.00918354 |
| 8 | 5s | 1.820954 | -.04994774 |
| 9 | 4s | 31.171072 | .00061878 |
| ORB.ENERGY,a.u. | -1.228000 | ||
| NORM | 1.000000 | < R > | 1.381945 | < R2 > | 2.204213 | < 1/R > | .988470 | < 1/R**2 > | 5.722396 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.929706 | .47309731 |
| 2 | 3p | 8.056844 | .47295106 |
| 3 | 4p | 6.733005 | .14364513 |
| 4 | 5p | 5.297403 | .01115097 |
| 5 | 2p | 20.933252 | .00547025 |
| 6 | 5p | 15.948614 | -.00567587 |
| 7 | 3p | 44.046486 | .00005586 |
| 8 | 3p | 2.022545 | .00183076 |
| ORB.ENERGY,a.u. | -9.149100 | ||
| NORM | 1.000000 | < R > | .375607 | < R2 > | .174716 | < 1/R > | 3.448740 | < 1/R**2 > | 16.517004 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.343397 | .38923334 |
| 2 | 2s | 7.634507 | -.82053538 |
| 3 | 3s | 6.808358 | -.29465469 |
| 4 | 4s | 30.785599 | .00337500 |
| 5 | 3s | 14.440437 | .01383710 |
| 6 | 2s | 4.008098 | -.04578794 |
| 7 | 5s | 2.985201 | -.00537292 |
| 8 | 5s | 41.236849 | -.00056232 |
| 9 | 2s | 105.552795 | -.00000285 |
| 10 | 4s | 2.699761 | .00611328 |
| ORB.ENERGY,a.u. | -12.019000 | ||
| NORM | 1.000000 | < R > | .412083 | < R2 > | .201005 | < 1/R > | 3.556896 | < 1/R**2 > | 52.021605 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.580403 | 1.00987062 |
| 2 | 2s | 22.430704 | -.01729931 |
| 3 | 3s | 14.908146 | .01755753 |
| 4 | 4s | 51.032178 | -.00050579 |
| 5 | 4s | 12.557806 | .00288651 |
| 6 | 5s | 60.230441 | .00012313 |
| 7 | 5s | 15.991835 | -.00410155 |
| 8 | 2s | 34.415059 | -.00228274 |
| 9 | 2s | 84.923208 | .00004487 |
| 10 | 5s | 3.961894 | -.00003462 |
| ORB.ENERGY,a.u. | -117.850000 |
| NORM | 1.000000 | < R > | .086101 | < R2 > | .009959 | < 1/R > | 17.553541 | < 1/R**2 > | 621.142416 |
Total Energy= -526.33375261 a.u.
Kinetic Energy= 526.33113787 a.u.
Potential Energy= -1052.66489048 a.u.
Virial Ratio = -2.00000497