(1s 2 2s 2 2p 6 3s 2 3p 2 5d 1 ) 4 D Cl 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4252.
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 | 5d- electron | |
| 1 | 3d | 1.276064 | .32702570 |
| 2 | 4d | .755144 | -1.93253289 |
| 3 | 5d | .655235 | 2.16452009 |
| 4 | 3d | 2.649480 | .16343736 |
| 5 | 4d | 3.298371 | -.04437186 |
| 6 | 5d | 10.590309 | .00054945 |
| 7 | 3d | 7.956322 | .00417700 |
| ORB.ENERGY,a.u. | -.392370 | ||
| NORM | .999997 | < R > | 9.683451 | < R2 > | 106.080885 | < 1/R > | .144757 | < 1/R**2 > | .051509 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.836835 | .37715238 |
| 2 | 2p | 1.770910 | -.77576858 |
| 3 | 3p | 2.428178 | -.38467913 |
| 4 | 2p | 9.290200 | .10562308 |
| 5 | 4p | 1.875693 | .03447246 |
| 6 | 3p | 12.485027 | -.00690634 |
| 7 | 4p | 33.598342 | -.00055210 |
| 8 | 5p | 46.482539 | .00016652 |
| 9 | 5p | .415817 | -.00005618 |
| ORB.ENERGY,a.u. | -1.618100 | ||
| NORM | 1.000000 | < R > | 1.523961 | < R2 > | 2.679122 | < 1/R > | .875500 | < 1/R**2 > | 1.684621 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.378606 | -.33381804 |
| 2 | 1s | 12.269979 | .19693626 |
| 3 | 1s | 65.674299 | .00007367 |
| 4 | 2s | 5.663986 | -.22519337 |
| 5 | 3s | 2.696256 | .99641741 |
| 6 | 4s | 4.730465 | .11557984 |
| 7 | 3s | 37.012870 | -.00056437 |
| 8 | 5s | 2.547923 | .08238753 |
| ORB.ENERGY,a.u. | -2.279700 | ||
| NORM | 1.000000 | < R > | 1.413741 | < R2 > | 2.281805 | < 1/R > | .962255 | < 1/R**2 > | 5.408285 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.957522 | .41315382 |
| 2 | 3p | 7.908476 | .49204260 |
| 3 | 4p | 6.545195 | .18789241 |
| 4 | 5p | 5.331336 | .01823955 |
| 5 | 5p | 34.500692 | -.00019942 |
| 6 | 3p | 2.484203 | .00153627 |
| 7 | 2p | 24.111213 | .00153295 |
| 8 | 4p | 87.248915 | .00000686 |
| ORB.ENERGY,a.u. | -9.109500 | ||
| NORM | 1.000000 | < R > | .404802 | < R2 > | .203216 | < 1/R > | 3.206715 | < 1/R**2 > | 14.317204 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.753952 | .37591908 |
| 2 | 2s | 6.936954 | -.76842913 |
| 3 | 3s | 6.418094 | -.16215115 |
| 4 | 4s | 26.703693 | .00171017 |
| 5 | 2s | 4.893801 | -.19785192 |
| 6 | 3s | 17.897753 | .00647537 |
| 7 | 4s | 2.871872 | -.00051292 |
| 8 | 5s | 44.712085 | .00011500 |
| ORB.ENERGY,a.u. | -11.649000 | ||
| NORM | 1.000000 | < R > | .440570 | < R2 > | .229825 | < 1/R > | 3.322423 | < 1/R**2 > | 45.406991 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.578491 | 1.01107691 |
| 2 | 2s | 20.676377 | -.01844154 |
| 3 | 3s | 15.069393 | .01706047 |
| 4 | 4s | 62.068549 | -.00038919 |
| 5 | 4s | 8.149653 | .00130039 |
| 6 | 5s | 80.203146 | .00011159 |
| 7 | 5s | 8.285016 | -.00056763 |
| 8 | 2s | 28.467940 | -.00340502 |
| 9 | 2s | 164.226266 | .00000223 |
| 10 | 3s | 1.790046 | -.00000740 |
| ORB.ENERGY,a.u. | -105.470000 |
| NORM | 1.000000 | < R > | .091282 | < R2 > | .011196 | < 1/R > | 16.561290 | < 1/R**2 > | 553.061671 |
Total Energy= -457.00067560 a.u.
Kinetic Energy= 457.00060407 a.u.
Potential Energy= -914.00127967 a.u.
Virial Ratio = -2.00000016