(1s 2 2s 2 2p 6 3s 2 3p 4 4p 1 ) 4 D Ar +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4241.
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 | .407801 | .11623250 |
| 2 | 5p | 1.203363 | .34175380 |
| 3 | 4p | 4.035793 | -.18446071 |
| 4 | 2p | 7.568982 | .08678798 |
| 5 | 5p | 2.928911 | -.16027008 |
| 6 | 3p | 10.405141 | -.01290388 |
| 7 | 4p | .597307 | -.23042124 |
| 8 | 3p | .645647 | .78809235 |
| 9 | 4p | 34.471449 | -.00009665 |
| ORB.ENERGY,a.u. | -.474430 | ||
| NORM | 1.000000 | < R > | 4.914592 | < R2 > | 27.108886 | < 1/R > | .254215 | < 1/R**2 > | .170597 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.843612 | .93300793 |
| 2 | 2p | 1.991132 | -1.18958917 |
| 3 | 3p | 4.516824 | -.47189949 |
| 4 | 2p | 10.361174 | .08582967 |
| 5 | 3p | 16.757366 | -.00238627 |
| 6 | 4p | 1.732672 | -.07185521 |
| 7 | 5p | 1.088932 | -.01963254 |
| 8 | 5p | 43.875262 | -.00010199 |
| 9 | 3p | .888616 | .03226097 |
| 10 | 4p | 65.504017 | -.00001308 |
| ORB.ENERGY,a.u. | -1.155800 | ||
| NORM | 1.000000 | < R > | 1.476837 | < R2 > | 2.544329 | < 1/R > | .907946 | < 1/R**2 > | 1.817012 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.436562 | .76845636 |
| 2 | 1s | 9.979362 | .18043838 |
| 3 | 2s | 5.337775 | -.73156198 |
| 4 | 3s | 2.825101 | .52733396 |
| 5 | 4s | 5.855694 | .06882548 |
| 6 | 2s | 10.543799 | -.16895856 |
| 7 | 2s | 18.471416 | -.00535377 |
| 8 | 5s | 1.952103 | -.03216354 |
| 9 | 4s | 30.479262 | .00055232 |
| ORB.ENERGY,a.u. | -1.890200 | ||
| NORM | 1.000000 | < R > | 1.343907 | < R2 > | 2.073700 | < 1/R > | 1.016346 | < 1/R**2 > | 6.061117 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.898421 | .47249164 |
| 2 | 3p | 8.064394 | .47434331 |
| 3 | 4p | 6.704615 | .14356396 |
| 4 | 5p | 5.294552 | .00963236 |
| 5 | 2p | 20.009678 | .00691875 |
| 6 | 5p | 15.404374 | -.00705215 |
| 7 | 3p | 48.494012 | .00003750 |
| 8 | 3p | 2.281693 | .00146274 |
| ORB.ENERGY,a.u. | -9.912200 | ||
| NORM | 1.000000 | < R > | .375334 | < R2 > | .174395 | < 1/R > | 3.450416 | < 1/R**2 > | 16.530358 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.489376 | .38359651 |
| 2 | 2s | 7.544602 | -.80324396 |
| 3 | 3s | 6.937592 | -.26220601 |
| 4 | 4s | 30.390895 | .00160578 |
| 5 | 3s | 17.933699 | .00715093 |
| 6 | 2s | 4.311023 | -.08028402 |
| 7 | 5s | 3.296828 | -.01143605 |
| 8 | 4s | 2.978911 | .01399121 |
| ORB.ENERGY,a.u. | -12.611000 | ||
| NORM | 1.000000 | < R > | .411809 | < R2 > | .200696 | < 1/R > | 3.559086 | < 1/R**2 > | 52.079636 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.580760 | 1.00986117 |
| 2 | 2s | 22.414503 | -.01728874 |
| 3 | 3s | 14.918534 | .01754360 |
| 4 | 4s | 51.111782 | -.00050656 |
| 5 | 4s | 12.555775 | .00288695 |
| 6 | 5s | 60.159552 | .00012269 |
| 7 | 5s | 16.004033 | -.00409523 |
| 8 | 2s | 34.433986 | -.00228455 |
| 9 | 2s | 85.500459 | .00004387 |
| 10 | 5s | 3.845103 | -.00002780 |
| ORB.ENERGY,a.u. | -118.470000 |
| NORM | 1.000000 | < R > | .086098 | < R2 > | .009958 | < 1/R > | 17.553968 | < 1/R**2 > | 621.165670 |
Total Energy= -525.58938363 a.u.
Kinetic Energy= 525.59255876 a.u.
Potential Energy= -1051.18194239 a.u.
Virial Ratio = -1.99999396