(1s 2 2s 2 2p 6 3s 2 3p 4 4p 1 ) 2 D Ar +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2241.
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 | 4p- electron | |
| 1 | 2p | .284579 | .05520358 |
| 2 | 5p | 1.180570 | .36985751 |
| 3 | 4p | 4.068740 | -.16001433 |
| 4 | 2p | 7.552522 | .07811392 |
| 5 | 5p | 2.876446 | -.15195942 |
| 6 | 3p | 10.432851 | -.01166276 |
| 7 | 4p | .579044 | -.25265032 |
| 8 | 3p | .619868 | .84735251 |
| 9 | 4p | 35.282555 | -.00007674 |
| 10 | 5p | .323789 | -.00773905 |
| ORB.ENERGY,a.u. | -.468610 | ||
| NORM | 1.000000 | < R > | 5.043525 | < R2 > | 28.420081 | < 1/R > | .242542 | < 1/R**2 > | .144731 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.919395 | .91494436 |
| 2 | 2p | 1.991826 | -1.16434984 |
| 3 | 3p | 4.613819 | -.45251161 |
| 4 | 2p | 10.557181 | .07972103 |
| 5 | 3p | 19.175788 | -.00171036 |
| 6 | 5p | 2.220070 | -.05504345 |
| 7 | 4p | 3.480093 | -.02233395 |
| 8 | 5p | .951438 | .00334487 |
| 9 | 5p | 8.194855 | -.00073195 |
| ORB.ENERGY,a.u. | -1.155800 | ||
| NORM | 1.000000 | < R > | 1.471899 | < R2 > | 2.521841 | < 1/R > | .909917 | < 1/R**2 > | 1.823529 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.436465 | .76850845 |
| 2 | 1s | 9.978948 | .18045010 |
| 3 | 2s | 5.337765 | -.73158607 |
| 4 | 3s | 2.824599 | .52731907 |
| 5 | 4s | 5.856893 | .06890117 |
| 6 | 2s | 10.543792 | -.16895038 |
| 7 | 2s | 18.472230 | -.00535713 |
| 8 | 5s | 1.946857 | -.03248580 |
| 9 | 4s | 30.498416 | .00054982 |
| ORB.ENERGY,a.u. | -1.890200 | ||
| NORM | 1.000000 | < R > | 1.343810 | < R2 > | 2.073235 | < 1/R > | 1.016365 | < 1/R**2 > | 6.061092 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.899584 | .47237575 |
| 2 | 3p | 8.066180 | .47428627 |
| 3 | 4p | 6.706400 | .14351280 |
| 4 | 5p | 5.351696 | .00938194 |
| 5 | 2p | 20.020452 | .00690426 |
| 6 | 5p | 15.428377 | -.00704480 |
| 7 | 3p | 48.602863 | .00003743 |
| 8 | 3p | 2.480893 | .00194421 |
| 9 | 4p | .651295 | -.00006199 |
| ORB.ENERGY,a.u. | -9.912200 | ||
| NORM | 1.000000 | < R > | .375344 | < R2 > | .174408 | < 1/R > | 3.450362 | < 1/R**2 > | 16.529965 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.489373 | .38359697 |
| 2 | 2s | 7.544607 | -.80324431 |
| 3 | 3s | 6.937598 | -.26220571 |
| 4 | 4s | 30.389897 | .00160565 |
| 5 | 3s | 17.934230 | .00715095 |
| 6 | 2s | 4.311044 | -.08028383 |
| 7 | 5s | 3.297102 | -.01143603 |
| 8 | 4s | 2.979303 | .01398838 |
| ORB.ENERGY,a.u. | -12.611000 | ||
| NORM | 1.000000 | < R > | .411809 | < R2 > | .200696 | < 1/R > | 3.559089 | < 1/R**2 > | 52.079720 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.580760 | 1.00986123 |
| 2 | 2s | 22.414430 | -.01728881 |
| 3 | 3s | 14.918560 | .01754357 |
| 4 | 4s | 51.112396 | -.00050655 |
| 5 | 4s | 12.555737 | .00288696 |
| 6 | 5s | 60.159839 | .00012269 |
| 7 | 5s | 16.004039 | -.00409523 |
| 8 | 2s | 34.434019 | -.00228456 |
| 9 | 2s | 85.500491 | .00004387 |
| 10 | 5s | 3.843008 | -.00002783 |
| ORB.ENERGY,a.u. | -118.470000 |
| NORM | 1.000000 | < R > | .086098 | < R2 > | .009958 | < 1/R > | 17.553970 | < 1/R**2 > | 621.165740 |
Total Energy= -525.58960951 a.u.
Kinetic Energy= 525.58674668 a.u.
Potential Energy= -1051.17635619 a.u.
Virial Ratio = -2.00000545