(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 3 D Ar 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 1.989911 | 1.15064366 |
| 2 | 4d | 2.252816 | -.30212509 |
| 3 | 3d | 3.964958 | .32419419 |
| 4 | 4d | 4.694818 | -.11846494 |
| 5 | 5d | 8.062301 | -.01814199 |
| 6 | 3d | 11.851300 | .00236707 |
| ORB.ENERGY,a.u. | -1.741400 | ||
| NORM | 1.000000 | < R > | 1.520501 | < R2 > | 2.739783 | < 1/R > | .805471 | < 1/R**2 > | .831551 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 5.506013 | .36589464 |
| 2 | 2p | 2.097781 | -.30960759 |
| 3 | 3p | 2.658749 | -.71349240 |
| 4 | 2p | 10.934957 | .08250572 |
| 5 | 3p | 22.150744 | -.00056581 |
| 6 | 4p | 4.275293 | -.08502061 |
| 7 | 5p | 8.070879 | -.01472269 |
| 8 | 4p | 14.561299 | .00411442 |
| 9 | 5p | 92.875479 | .00000632 |
| ORB.ENERGY,a.u. | -2.717600 | ||
| NORM | 1.000000 | < R > | 1.334078 | < R2 > | 2.049339 | < 1/R > | 1.006863 | < 1/R**2 > | 2.223541 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.346112 | -.23004394 |
| 2 | 1s | 13.074016 | .20280999 |
| 3 | 1s | 89.814487 | .00003246 |
| 4 | 2s | 5.984614 | -.33212329 |
| 5 | 3s | 2.793449 | 1.10290643 |
| 6 | 4s | 4.956451 | .12632274 |
| 7 | 3s | 42.040359 | -.00059049 |
| 8 | 5s | 3.308073 | -.09284255 |
| 9 | 4s | 1.938043 | .00126268 |
| 10 | 5s | 80.838685 | .00002921 |
| ORB.ENERGY,a.u. | -3.347100 | ||
| NORM | 1.000000 | < R > | 1.264133 | < R2 > | 1.820209 | < 1/R > | 1.084134 | < 1/R**2 > | 6.934654 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 10.430653 | .43534988 |
| 2 | 3p | 8.302067 | .49367995 |
| 3 | 5p | 5.861745 | .01599104 |
| 4 | 4p | 6.955594 | .15812679 |
| 5 | 2p | 23.754703 | .00205698 |
| 6 | 5p | 41.585506 | -.00015143 |
| 7 | 3p | 2.616634 | .00181190 |
| 8 | 4p | 118.698216 | .00000185 |
| ORB.ENERGY,a.u. | -12.038000 | ||
| NORM | 1.000000 | < R > | .374202 | < R2 > | .173230 | < 1/R > | 3.458994 | < 1/R**2 > | 16.604150 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.423330 | .38761753 |
| 2 | 2s | 7.568560 | -.83434455 |
| 3 | 3s | 6.836390 | -.29812103 |
| 4 | 4s | 30.540922 | .00188834 |
| 5 | 3s | 16.965077 | .00856457 |
| 6 | 4s | 5.741335 | -.02033276 |
| 7 | 4s | 1.261714 | -.00077989 |
| 8 | 5s | 81.705847 | .00001368 |
| 9 | 5s | 1.462186 | .00072180 |
| ORB.ENERGY,a.u. | -14.789000 | ||
| NORM | 1.000000 | < R > | .410265 | < R2 > | .199015 | < 1/R > | 3.572024 | < 1/R**2 > | 52.425555 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.586501 | 1.00955107 |
| 2 | 2s | 22.917383 | -.01618106 |
| 3 | 3s | 15.920824 | .01519242 |
| 4 | 4s | 32.620011 | -.00071703 |
| 5 | 4s | 11.935074 | .00374168 |
| 6 | 5s | 43.194195 | .00038454 |
| 7 | 5s | 14.129607 | -.00252270 |
| 8 | 2s | 31.115709 | -.00307485 |
| 9 | 2s | 64.174282 | .00012035 |
| 10 | 5s | 2.067560 | -.00000210 |
| ORB.ENERGY,a.u. | -120.780000 |
| NORM | 1.000000 | < R > | .086071 | < R2 > | .009951 | < 1/R > | 17.557567 | < 1/R**2 > | 621.364340 |
Total Energy= -520.77350079 a.u.
Kinetic Energy= 520.73725254 a.u.
Potential Energy= -1041.51075333 a.u.
Virial Ratio = -2.00006961