(1s 2 2s 2 2p 6 3s 2 3p 4 3d 1 ) 2 F Ar +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2332.
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 | .848111 | 1.06851319 |
| 2 | 4d | .954163 | -.36201697 |
| 3 | 3d | 2.088577 | 1.06566922 |
| 4 | 4d | 2.573971 | -.90552248 |
| 5 | 5d | 3.067544 | .23553898 |
| 6 | 3d | 8.153275 | .00894413 |
| ORB.ENERGY,a.u. | -.485200 | ||
| NORM | 1.000000 | < R > | 2.977304 | < R2 > | 11.221489 | < 1/R > | .453634 | < 1/R**2 > | .299378 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 10.626083 | .07514589 |
| 2 | 3p | 19.349036 | -.00160699 |
| 3 | 5p | 1.847238 | -.02409767 |
| 4 | 4p | 3.789213 | -.08408916 |
| 5 | 3p | .974167 | -.00258360 |
| 6 | 2p | 4.141945 | .74891374 |
| 7 | 2p | 1.821533 | -1.03875263 |
| 8 | 3p | 4.769108 | -.38677020 |
| ORB.ENERGY,a.u. | -1.155800 | ||
| NORM | 1.000000 | < R > | 1.505439 | < R2 > | 2.655784 | < 1/R > | .892516 | < 1/R**2 > | 1.760325 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.440629 | .75853781 |
| 2 | 1s | 10.046869 | .17676265 |
| 3 | 2s | 5.350663 | -.71564180 |
| 4 | 3s | 2.808430 | .51481590 |
| 5 | 4s | 5.721367 | .06818956 |
| 6 | 2s | 10.457332 | -.16675888 |
| 7 | 2s | 17.805879 | -.00657362 |
| 8 | 5s | 1.665319 | -.02851541 |
| 9 | 4s | 30.799478 | .00056949 |
| 10 | 3s | .981050 | .02055159 |
| 11 | 4s | .927700 | -.00572178 |
| ORB.ENERGY,a.u. | -1.890200 | ||
| NORM | 1.000000 | < R > | 1.357498 | < R2 > | 2.121231 | < 1/R > | 1.006751 | < 1/R**2 > | 5.945816 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.897306 | .47280379 |
| 2 | 3p | 8.064365 | .47409064 |
| 3 | 4p | 6.704420 | .14349096 |
| 4 | 5p | 5.293228 | .00962990 |
| 5 | 2p | 20.009571 | .00691460 |
| 6 | 5p | 15.398100 | -.00704531 |
| 7 | 3p | 48.709852 | .00003741 |
| 8 | 3p | 2.186697 | .00155880 |
| ORB.ENERGY,a.u. | -9.912200 | ||
| NORM | 1.000000 | < R > | .375274 | < R2 > | .174347 | < 1/R > | 3.451026 | < 1/R**2 > | 16.536067 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.489510 | .38365598 |
| 2 | 2s | 7.545416 | -.80328063 |
| 3 | 3s | 6.939485 | -.26218827 |
| 4 | 4s | 30.367625 | .00158812 |
| 5 | 3s | 18.009634 | .00711682 |
| 6 | 2s | 4.307939 | -.08026615 |
| 7 | 5s | 3.280073 | -.01151752 |
| 8 | 4s | 2.972399 | .01404506 |
| ORB.ENERGY,a.u. | -12.611000 | ||
| NORM | 1.000000 | < R > | .411751 | < R2 > | .200641 | < 1/R > | 3.559660 | < 1/R**2 > | 52.095436 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.581009 | 1.00985730 |
| 2 | 2s | 22.403471 | -.01728452 |
| 3 | 3s | 14.925188 | .01753450 |
| 4 | 4s | 51.184455 | -.00050694 |
| 5 | 4s | 12.544389 | .00289054 |
| 6 | 5s | 60.173580 | .00012313 |
| 7 | 5s | 16.005987 | -.00409523 |
| 8 | 2s | 34.445147 | -.00228609 |
| 9 | 2s | 85.529496 | .00004367 |
| 10 | 5s | 3.710557 | -.00002576 |
| ORB.ENERGY,a.u. | -118.470000 |
| NORM | 1.000000 | < R > | .086096 | < R2 > | .009957 | < 1/R > | 17.554301 | < 1/R**2 > | 621.184296 |
Total Energy= -525.62183492 a.u.
Kinetic Energy= 525.60451752 a.u.
Potential Energy= -1051.22635245 a.u.
Virial Ratio = -2.00003295