(1s 2 2s 2 2p 6 3s 2 3p 4 4d 1 ) 4 D Ar +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4242.
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 | 4d- electron | |
| 1 | 3d | 1.361172 | .25743264 |
| 2 | 4d | .594201 | -.68936004 |
| 3 | 3d | 2.673867 | .22763773 |
| 4 | 4d | 4.180544 | -.03677912 |
| 5 | 5d | 3.555282 | -.05197578 |
| 6 | 5d | .798812 | -.33885440 |
| 7 | 3d | 7.996165 | .00498761 |
| ORB.ENERGY,a.u. | -.360340 | ||
| NORM | 1.000000 | < R > | 7.233322 | < R2 > | 59.681580 | < 1/R > | .189446 | < 1/R**2 > | .077280 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.900275 | .92007214 |
| 2 | 2p | 1.988044 | -1.17033712 |
| 3 | 3p | 4.614114 | -.45460658 |
| 4 | 2p | 10.510424 | .08045669 |
| 5 | 3p | 18.263259 | -.00184450 |
| 6 | 5p | 2.199319 | -.05652395 |
| 7 | 4p | 3.756192 | -.02091170 |
| 8 | 5p | .670015 | .00025242 |
| 9 | 5p | 47.435604 | -.00003920 |
| ORB.ENERGY,a.u. | -1.155800 | ||
| NORM | 1.000000 | < R > | 1.477321 | < R2 > | 2.543268 | < 1/R > | .906824 | < 1/R**2 > | 1.811246 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.436689 | .76704519 |
| 2 | 1s | 9.982356 | .18022125 |
| 3 | 2s | 5.339364 | -.73038228 |
| 4 | 3s | 2.821751 | .52617775 |
| 5 | 4s | 5.845921 | .06961008 |
| 6 | 2s | 10.545748 | -.16859406 |
| 7 | 2s | 18.426048 | -.00537727 |
| 8 | 5s | 1.908255 | -.03130422 |
| 9 | 4s | 30.478723 | .00056417 |
| ORB.ENERGY,a.u. | -1.890200 | ||
| NORM | 1.000000 | < R > | 1.344786 | < R2 > | 2.076306 | < 1/R > | 1.015548 | < 1/R**2 > | 6.050499 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.897278 | .47270046 |
| 2 | 3p | 8.064457 | .47415837 |
| 3 | 4p | 6.705830 | .14349575 |
| 4 | 5p | 5.309896 | .00958850 |
| 5 | 2p | 20.013548 | .00691722 |
| 6 | 5p | 15.409457 | -.00705641 |
| 7 | 3p | 48.504440 | .00003734 |
| 8 | 3p | 2.302967 | .00144741 |
| ORB.ENERGY,a.u. | -9.912200 | ||
| NORM | 1.000000 | < R > | .375278 | < R2 > | .174334 | < 1/R > | 3.450805 | < 1/R**2 > | 16.533627 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.489688 | .38361816 |
| 2 | 2s | 7.544860 | -.80325023 |
| 3 | 3s | 6.939025 | -.26219259 |
| 4 | 4s | 30.445983 | .00159378 |
| 5 | 3s | 17.946538 | .00715974 |
| 6 | 2s | 4.310674 | -.08028514 |
| 7 | 5s | 3.289100 | -.01147095 |
| 8 | 4s | 2.974925 | .01402218 |
| ORB.ENERGY,a.u. | -12.611000 | ||
| NORM | 1.000000 | < R > | .411775 | < R2 > | .200661 | < 1/R > | 3.559391 | < 1/R**2 > | 52.087901 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.580850 | 1.00985968 |
| 2 | 2s | 22.410365 | -.01728709 |
| 3 | 3s | 14.920928 | .01754034 |
| 4 | 4s | 51.139206 | -.00050668 |
| 5 | 4s | 12.551595 | .00288823 |
| 6 | 5s | 60.166010 | .00012286 |
| 7 | 5s | 16.004866 | -.00409521 |
| 8 | 2s | 34.438355 | -.00228517 |
| 9 | 2s | 85.515405 | .00004379 |
| 10 | 5s | 3.790672 | -.00002709 |
| ORB.ENERGY,a.u. | -118.470000 |
| NORM | 1.000000 | < R > | .086097 | < R2 > | .009958 | < 1/R > | 17.554088 | < 1/R**2 > | 621.172346 |
Total Energy= -525.46822334 a.u.
Kinetic Energy= 525.47872628 a.u.
Potential Energy= -1050.94694962 a.u.
Virial Ratio = -1.99998001