(1s 2 2s 2 2p 6 3s 2 3p 5 3d 1 ) 3 D Ar 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 | .344749 | 1.14721273 |
| 2 | 4d | .436869 | -.17850361 |
| 3 | 3d | 1.479306 | .33032347 |
| 4 | 4d | 1.843618 | -.37993183 |
| 5 | 5d | 2.214567 | .12802546 |
| 6 | 3d | 6.801485 | .00217922 |
| 7 | 4d | 20.364581 | .00003405 |
| 8 | 5d | .498711 | .01159311 |
| ORB.ENERGY,a.u. | -.056588 | ||
| NORM | 1.000000 | < R > | 9.894313 | < R2 > | 114.179772 | < 1/R > | .124606 | < 1/R**2 > | .022280 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 3p | 9.790865 | -.05873258 |
| 2 | 4p | 28.063117 | -.00081415 |
| 3 | 4p | 1.186596 | -.02885115 |
| 4 | 5p | 60.875327 | -.00003347 |
| 5 | 3p | .936504 | .02191935 |
| 6 | 3p | 47.490107 | -.00005396 |
| 7 | 5p | .701177 | -.00090353 |
| 8 | 2p | 5.170448 | .29458588 |
| 9 | 2p | 1.647047 | -.93377517 |
| 10 | 3p | 3.196218 | -.18038166 |
| 11 | 2p | 7.952128 | .18285128 |
| ORB.ENERGY,a.u. | -.542220 | ||
| NORM | 1.000000 | < R > | 1.559820 | < R2 > | 2.867042 | < 1/R > | .862873 | < 1/R**2 > | 1.651044 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.286435 | .81234554 |
| 2 | 1s | 10.264758 | .17075585 |
| 3 | 2s | 5.407790 | -.67747474 |
| 4 | 3s | 2.827126 | .45074347 |
| 5 | 4s | 5.541850 | .05930364 |
| 6 | 2s | 10.388063 | -.15241397 |
| 7 | 2s | 16.795746 | -.00902370 |
| 8 | 5s | 1.821170 | -.04994351 |
| 9 | 4s | 31.178918 | .00061108 |
| ORB.ENERGY,a.u. | -1.228000 | ||
| NORM | 1.000000 | < R > | 1.381945 | < R2 > | 2.204212 | < 1/R > | .988470 | < 1/R**2 > | 5.722397 |
| 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= -526.33375276 a.u.
Kinetic Energy= 526.33116354 a.u.
Potential Energy= -1052.66491630 a.u.
Virial Ratio = -2.00000492