(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 4 D Cl 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4242.
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 | 4d- electron | |
| 1 | 3d | 1.229112 | .44708466 |
| 2 | 4d | .990382 | -.70270280 |
| 3 | 3d | 2.417242 | .34953758 |
| 4 | 4d | 3.855937 | -.06184754 |
| 5 | 5d | 3.181378 | -.09554271 |
| 6 | 5d | .898277 | -.55633891 |
| 7 | 3d | 7.580087 | .00644486 |
| ORB.ENERGY,a.u. | -.528790 | ||
| NORM | 1.000000 | < R > | 5.536937 | < R2 > | 34.789611 | < 1/R > | .240699 | < 1/R**2 > | .110224 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.905309 | .37772366 |
| 2 | 2p | 1.726846 | -.80814898 |
| 3 | 3p | 2.392443 | -.38219743 |
| 4 | 2p | 9.578491 | .09470658 |
| 5 | 4p | 1.968026 | .07554232 |
| 6 | 3p | 14.773245 | -.00351717 |
| 7 | 4p | 34.110994 | -.00016224 |
| 8 | 5p | 1.362924 | .00205405 |
| ORB.ENERGY,a.u. | -1.618100 | ||
| NORM | 1.000000 | < R > | 1.526457 | < R2 > | 2.687611 | < 1/R > | .873786 | < 1/R**2 > | 1.677821 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.401680 | -.33062312 |
| 2 | 1s | 12.266785 | .19667070 |
| 3 | 1s | 65.004496 | .00007574 |
| 4 | 2s | 5.661366 | -.22519259 |
| 5 | 3s | 2.688812 | .99125493 |
| 6 | 4s | 4.724355 | .11700975 |
| 7 | 3s | 36.947396 | -.00056148 |
| 8 | 5s | 2.542966 | .08356785 |
| ORB.ENERGY,a.u. | -2.279700 | ||
| NORM | 1.000000 | < R > | 1.416494 | < R2 > | 2.291171 | < 1/R > | .960224 | < 1/R**2 > | 5.383868 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.958003 | .41311534 |
| 2 | 3p | 7.908560 | .49208696 |
| 3 | 4p | 6.544331 | .18791674 |
| 4 | 5p | 5.326424 | .01826301 |
| 5 | 5p | 34.567498 | -.00020193 |
| 6 | 3p | 2.499485 | .00151607 |
| 7 | 2p | 24.100977 | .00153275 |
| 8 | 4p | 88.223790 | .00000657 |
| ORB.ENERGY,a.u. | -9.109500 | ||
| NORM | 1.000000 | < R > | .404819 | < R2 > | .203238 | < 1/R > | 3.206650 | < 1/R**2 > | 14.316843 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.753944 | .37590522 |
| 2 | 2s | 6.937122 | -.76840638 |
| 3 | 3s | 6.417460 | -.16214713 |
| 4 | 4s | 26.598636 | .00171186 |
| 5 | 2s | 4.893039 | -.19785747 |
| 6 | 3s | 17.934598 | .00646098 |
| 7 | 4s | 2.974335 | -.00055755 |
| 8 | 5s | 44.717065 | .00011729 |
| ORB.ENERGY,a.u. | -11.649000 | ||
| NORM | 1.000000 | < R > | .440594 | < R2 > | .229855 | < 1/R > | 3.322286 | < 1/R**2 > | 45.403747 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.578513 | 1.01107641 |
| 2 | 2s | 20.675651 | -.01844106 |
| 3 | 3s | 15.069974 | .01705979 |
| 4 | 4s | 62.072513 | -.00038928 |
| 5 | 4s | 8.148790 | .00130087 |
| 6 | 5s | 80.206740 | .00011159 |
| 7 | 5s | 8.284009 | -.00056771 |
| 8 | 2s | 28.468293 | -.00340510 |
| 9 | 2s | 164.492650 | .00000222 |
| 10 | 3s | 1.783279 | -.00000733 |
| ORB.ENERGY,a.u. | -105.470000 |
| NORM | 1.000000 | < R > | .091282 | < R2 > | .011196 | < 1/R > | 16.561317 | < 1/R**2 > | 553.063092 |
Total Energy= -457.13580300 a.u.
Kinetic Energy= 457.13713846 a.u.
Potential Energy= -914.27294146 a.u.
Virial Ratio = -1.99999708