(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 2 F Cl 2+
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 | 1.065981 | 1.13670680 |
| 2 | 4d | 1.139145 | -.36744756 |
| 3 | 3d | 2.392464 | .56072105 |
| 4 | 4d | 2.797374 | -.32322678 |
| 5 | 5d | 2.989214 | .05401924 |
| 6 | 3d | 7.416280 | .01227931 |
| 7 | 4d | 36.127499 | .00000914 |
| ORB.ENERGY,a.u. | -.773080 | ||
| NORM | 1.000000 | < R > | 2.533972 | < R2 > | 7.791750 | < 1/R > | .503498 | < 1/R**2 > | .345864 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.589585 | .38330943 |
| 2 | 2p | 1.842346 | -.86543398 |
| 3 | 3p | 2.108581 | -.44029378 |
| 4 | 2p | 8.468614 | .14315954 |
| 5 | 4p | 2.380349 | .15128266 |
| 6 | 3p | 16.171115 | -.00686664 |
| 7 | 4p | 12.251595 | -.01677364 |
| 8 | 5p | 89.840055 | .00000438 |
| ORB.ENERGY,a.u. | -1.618100 | ||
| NORM | 1.000000 | < R > | 1.554317 | < R2 > | 2.796802 | < 1/R > | .859796 | < 1/R**2 > | 1.630479 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.425064 | -.32035689 |
| 2 | 1s | 12.265176 | .19354350 |
| 3 | 1s | 65.124114 | .00007479 |
| 4 | 2s | 5.725630 | -.21951319 |
| 5 | 3s | 2.639719 | .96263750 |
| 6 | 4s | 4.646953 | .13569967 |
| 7 | 3s | 36.878510 | -.00056056 |
| 8 | 5s | 2.405717 | .08848267 |
| ORB.ENERGY,a.u. | -2.279700 | ||
| NORM | 1.000000 | < R > | 1.435826 | < R2 > | 2.360735 | < 1/R > | .947479 | < 1/R**2 > | 5.237742 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.961525 | .41285220 |
| 2 | 3p | 7.908711 | .49242098 |
| 3 | 4p | 6.539041 | .18809724 |
| 4 | 5p | 5.278224 | .01849115 |
| 5 | 5p | 35.043301 | -.00021840 |
| 6 | 3p | 2.146923 | .00180926 |
| 7 | 2p | 24.071164 | .00152169 |
| 8 | 4p | 94.517299 | .00000482 |
| ORB.ENERGY,a.u. | -9.109500 | ||
| NORM | 1.000000 | < R > | .404990 | < R2 > | .203492 | < 1/R > | 3.206072 | < 1/R**2 > | 14.313618 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.753698 | .37590468 |
| 2 | 2s | 6.939202 | -.76842885 |
| 3 | 3s | 6.428126 | -.16202943 |
| 4 | 4s | 27.151970 | .00175290 |
| 5 | 2s | 4.877553 | -.19810110 |
| 6 | 3s | 17.836717 | .00648832 |
| 7 | 4s | 2.711906 | -.00056636 |
| 8 | 5s | 46.076233 | .00006648 |
| ORB.ENERGY,a.u. | -11.649000 | ||
| NORM | 1.000000 | < R > | .440630 | < R2 > | .229909 | < 1/R > | 3.322148 | < 1/R**2 > | 45.400970 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.578646 | 1.01107430 |
| 2 | 2s | 20.670461 | -.01843925 |
| 3 | 3s | 15.073923 | .01705529 |
| 4 | 4s | 62.106121 | -.00039001 |
| 5 | 4s | 8.143411 | .00130328 |
| 6 | 5s | 80.260865 | .00011163 |
| 7 | 5s | 8.277219 | -.00056805 |
| 8 | 2s | 28.471068 | -.00340550 |
| 9 | 2s | 166.690236 | .00000216 |
| 10 | 3s | 1.687630 | -.00000668 |
| ORB.ENERGY,a.u. | -105.470000 |
| NORM | 1.000000 | < R > | .091280 | < R2 > | .011196 | < 1/R > | 16.561495 | < 1/R**2 > | 553.072616 |
Total Energy= -457.46684047 a.u.
Kinetic Energy= 457.38222513 a.u.
Potential Energy= -914.84906559 a.u.
Virial Ratio = -2.00018500