(1s 2 2s 2 2p 6 3s 2 3p 5 5d 1 ) 3 D Ar 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
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 | 5d- electron | |
| 1 | 3d | .297890 | .98997231 |
| 2 | 4d | .182932 | -6.88695612 |
| 3 | 5d | .196749 | 6.78032811 |
| 4 | 3d | .894170 | .04042940 |
| 5 | 3d | 2.245169 | .08211384 |
| 6 | 4d | 2.846837 | -.04469508 |
| 7 | 5d | 6.145589 | -.00267449 |
| 8 | 3d | 10.430786 | .00024981 |
| ORB.ENERGY,a.u. | -.020600 | ||
| NORM | 1.000066 | < R > | 33.031477 | < R2 > | 1250.162161 | < 1/R > | .045899 | < 1/R**2 > | .006232 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 5.238980 | .30084958 |
| 2 | 2p | 1.652502 | -.94719898 |
| 3 | 3p | 3.177887 | -.17029575 |
| 4 | 2p | 7.897916 | .18081806 |
| 5 | 3p | 9.626548 | -.06415188 |
| 6 | 4p | 25.532962 | -.00092065 |
| 7 | 4p | 1.367153 | -.04469403 |
| 8 | 5p | 51.749134 | -.00002623 |
| 9 | 3p | 1.187147 | .04236907 |
| 10 | 3p | 33.667237 | -.00017809 |
| ORB.ENERGY,a.u. | -.542220 | ||
| NORM | 1.000000 | < R > | 1.559020 | < R2 > | 2.863202 | < 1/R > | .863162 | < 1/R**2 > | 1.651925 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.286595 | .81273485 |
| 2 | 1s | 10.257477 | .17094408 |
| 3 | 2s | 5.407812 | -.67768659 |
| 4 | 3s | 2.827919 | .45078444 |
| 5 | 4s | 5.544045 | .05907311 |
| 6 | 2s | 10.383724 | -.15251931 |
| 7 | 2s | 16.737429 | -.00918623 |
| 8 | 5s | 1.818452 | -.05023130 |
| 9 | 4s | 31.168872 | .00061878 |
| ORB.ENERGY,a.u. | -1.228000 | ||
| NORM | 1.000000 | < R > | 1.381677 | < R2 > | 2.203155 | < 1/R > | .988620 | < 1/R**2 > | 5.724024 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.929716 | .47309408 |
| 2 | 3p | 8.056846 | .47295324 |
| 3 | 4p | 6.733028 | .14364543 |
| 4 | 5p | 5.297814 | .01114981 |
| 5 | 2p | 20.933212 | .00547034 |
| 6 | 5p | 15.948657 | -.00567593 |
| 7 | 3p | 44.043905 | .00005586 |
| 8 | 3p | 2.025572 | .00182683 |
| ORB.ENERGY,a.u. | -9.149100 | ||
| NORM | 1.000000 | < R > | .375607 | < R2 > | .174716 | < 1/R > | 3.448735 | < 1/R**2 > | 16.516949 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.343347 | .38923403 |
| 2 | 2s | 7.634505 | -.82053619 |
| 3 | 3s | 6.808330 | -.29465560 |
| 4 | 4s | 30.782047 | .00337474 |
| 5 | 3s | 14.440095 | .01383744 |
| 6 | 2s | 4.008024 | -.04578859 |
| 7 | 5s | 2.985700 | -.00537152 |
| 8 | 5s | 41.229048 | -.00056233 |
| 9 | 2s | 104.402860 | -.00000289 |
| 10 | 4s | 2.700014 | .00611249 |
| ORB.ENERGY,a.u. | -12.019000 | ||
| NORM | 1.000000 | < R > | .412085 | < R2 > | .201006 | < 1/R > | 3.556885 | < 1/R**2 > | 52.021307 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.580397 | 1.00987092 |
| 2 | 2s | 22.430755 | -.01729964 |
| 3 | 3s | 14.908072 | .01755763 |
| 4 | 4s | 51.031828 | -.00050579 |
| 5 | 4s | 12.557900 | .00288649 |
| 6 | 5s | 60.231774 | .00012311 |
| 7 | 5s | 15.991796 | -.00410156 |
| 8 | 2s | 34.414987 | -.00228273 |
| 9 | 2s | 84.920308 | .00004487 |
| 10 | 5s | 3.963079 | -.00003465 |
| ORB.ENERGY,a.u. | -117.850000 |
| NORM | 1.000000 | < R > | .086101 | < R2 > | .009959 | < 1/R > | 17.553536 | < 1/R**2 > | 621.142166 |
Total Energy= -526.29584746 a.u.
Kinetic Energy= 526.29511650 a.u.
Potential Energy= -1052.59096396 a.u.
Virial Ratio = -2.00000139