(1s 2 2s 2 2p 6 3s 2 3p 4 3d 1 ) 2 D Ar +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | .710255 | 1.13500597 |
| 2 | 4d | .846364 | -.17297787 |
| 3 | 3d | 2.253884 | .32466792 |
| 4 | 4d | 2.675546 | -.30970823 |
| 5 | 5d | 3.113128 | .08514200 |
| 6 | 3d | 8.139210 | .00338774 |
| ORB.ENERGY,a.u. | -.423630 | ||
| NORM | 1.000000 | < R > | 4.661382 | < R2 > | 25.537139 | < 1/R > | .266679 | < 1/R**2 > | .099403 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.822822 | 1.03851192 |
| 2 | 2p | 2.215717 | -1.11645589 |
| 3 | 3p | 4.602353 | -.48683047 |
| 4 | 2p | 10.590304 | .07832736 |
| 5 | 3p | 19.461450 | -.00158640 |
| 6 | 5p | 2.326467 | -.14562945 |
| 7 | 4p | 2.931179 | -.10033074 |
| 8 | 4p | 75.205446 | .00000566 |
| 9 | 3p | .596611 | .00091048 |
| ORB.ENERGY,a.u. | -1.155800 | ||
| NORM | 1.000000 | < R > | 1.474935 | < R2 > | 2.534513 | < 1/R > | .908668 | < 1/R**2 > | 1.819981 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.439489 | .76496835 |
| 2 | 1s | 9.973900 | .18034789 |
| 3 | 2s | 5.340886 | -.72983996 |
| 4 | 3s | 2.830975 | .52663013 |
| 5 | 4s | 5.856789 | .06758861 |
| 6 | 2s | 10.535050 | -.16873119 |
| 7 | 2s | 18.354383 | -.00553284 |
| 8 | 5s | 1.877194 | -.03009809 |
| 9 | 4s | 30.590565 | .00055293 |
| 10 | 3s | 1.189894 | .00391499 |
| ORB.ENERGY,a.u. | -1.890200 | ||
| NORM | 1.000000 | < R > | 1.345999 | < R2 > | 2.081279 | < 1/R > | 1.014993 | < 1/R**2 > | 6.045477 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.898516 | .47252453 |
| 2 | 3p | 8.064340 | .47433317 |
| 3 | 4p | 6.703904 | .14356879 |
| 4 | 5p | 5.276695 | .00967726 |
| 5 | 2p | 20.008137 | .00691676 |
| 6 | 5p | 15.400997 | -.00704931 |
| 7 | 3p | 48.677223 | .00003737 |
| 8 | 3p | 2.177841 | .00156192 |
| ORB.ENERGY,a.u. | -9.912200 | ||
| NORM | 1.000000 | < R > | .375342 | < R2 > | .174416 | < 1/R > | 3.450475 | < 1/R**2 > | 16.531166 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.489622 | .38362279 |
| 2 | 2s | 7.544844 | -.80325457 |
| 3 | 3s | 6.939126 | -.26219125 |
| 4 | 4s | 30.426546 | .00159454 |
| 5 | 3s | 17.946326 | .00715980 |
| 6 | 2s | 4.311050 | -.08028181 |
| 7 | 5s | 3.284929 | -.01149093 |
| 8 | 4s | 2.972474 | .01404085 |
| ORB.ENERGY,a.u. | -12.611000 | ||
| NORM | 1.000000 | < R > | .411771 | < R2 > | .200655 | < 1/R > | 3.559417 | < 1/R**2 > | 52.088508 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.580837 | 1.00985985 |
| 2 | 2s | 22.411083 | -.01728726 |
| 3 | 3s | 14.920555 | .01754082 |
| 4 | 4s | 51.134516 | -.00050667 |
| 5 | 4s | 12.552431 | .00288796 |
| 6 | 5s | 60.165165 | .00012283 |
| 7 | 5s | 16.004723 | -.00409521 |
| 8 | 2s | 34.437612 | -.00228506 |
| 9 | 2s | 85.512584 | .00004381 |
| 10 | 5s | 3.799577 | -.00002721 |
| ORB.ENERGY,a.u. | -118.470000 |
| NORM | 1.000000 | < R > | .086097 | < R2 > | .009958 | < 1/R > | 17.554070 | < 1/R**2 > | 621.171335 |
Total Energy= -525.57451338 a.u.
Kinetic Energy= 525.54204481 a.u.
Potential Energy= -1051.11655819 a.u.
Virial Ratio = -2.00006178