(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 2 F Cl 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2342.
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 | 1.121524 | .67141201 |
| 2 | 4d | .938358 | -.76025623 |
| 3 | 3d | 2.469855 | .36267347 |
| 4 | 4d | 3.679572 | -.07028429 |
| 5 | 5d | 3.264978 | -.09926734 |
| 6 | 5d | .858027 | -.58971306 |
| 7 | 3d | 7.598855 | .00752826 |
| ORB.ENERGY,a.u. | -.507760 | ||
| NORM | 1.000000 | < R > | 5.731023 | < R2 > | 38.473289 | < 1/R > | .256406 | < 1/R**2 > | .135046 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.922129 | .37579346 |
| 2 | 2p | 1.723797 | -.79745014 |
| 3 | 3p | 2.435438 | -.36449895 |
| 4 | 2p | 9.639554 | .09204562 |
| 5 | 4p | 1.892426 | .04629429 |
| 6 | 3p | 15.331885 | -.00305662 |
| 7 | 4p | 34.079097 | -.00013660 |
| 8 | 5p | .885558 | -.00046924 |
| ORB.ENERGY,a.u. | -1.618100 | ||
| NORM | 1.000000 | < R > | 1.535694 | < R2 > | 2.724439 | < 1/R > | .869317 | < 1/R**2 > | 1.663011 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.367066 | -.33030901 |
| 2 | 1s | 12.267311 | .19559251 |
| 3 | 1s | 62.638320 | .00008456 |
| 4 | 2s | 5.720169 | -.22275912 |
| 5 | 3s | 2.681951 | .97821429 |
| 6 | 4s | 4.661361 | .12667860 |
| 7 | 3s | 36.640982 | -.00055692 |
| 8 | 5s | 2.549737 | .08702654 |
| ORB.ENERGY,a.u. | -2.279700 | ||
| NORM | 1.000000 | < R > | 1.418493 | < R2 > | 2.298191 | < 1/R > | .958856 | < 1/R**2 > | 5.367984 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.959143 | .41302101 |
| 2 | 3p | 7.908595 | .49219940 |
| 3 | 4p | 6.542851 | .18797441 |
| 4 | 5p | 5.312024 | .01833057 |
| 5 | 5p | 34.730173 | -.00020656 |
| 6 | 3p | 2.363905 | .00161794 |
| 7 | 2p | 24.092263 | .00152931 |
| 8 | 4p | 89.777585 | .00000604 |
| ORB.ENERGY,a.u. | -9.109500 | ||
| NORM | 1.000000 | < R > | .404875 | < R2 > | .203320 | < 1/R > | 3.206445 | < 1/R**2 > | 14.315612 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.754136 | .37590656 |
| 2 | 2s | 6.937210 | -.76839871 |
| 3 | 3s | 6.417866 | -.16214545 |
| 4 | 4s | 26.626977 | .00171130 |
| 5 | 2s | 4.892911 | -.19785772 |
| 6 | 3s | 17.946739 | .00645726 |
| 7 | 4s | 2.935424 | -.00056997 |
| 8 | 5s | 44.748599 | .00011398 |
| ORB.ENERGY,a.u. | -11.649000 | ||
| NORM | 1.000000 | < R > | .440586 | < R2 > | .229848 | < 1/R > | 3.322358 | < 1/R**2 > | 45.405663 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.578548 | 1.01107586 |
| 2 | 2s | 20.674172 | -.01844057 |
| 3 | 3s | 15.071020 | .01705853 |
| 4 | 4s | 62.084307 | -.00038949 |
| 5 | 4s | 8.146962 | .00130154 |
| 6 | 5s | 80.217693 | .00011161 |
| 7 | 5s | 8.282275 | -.00056783 |
| 8 | 2s | 28.468983 | -.00340518 |
| 9 | 2s | 165.334988 | .00000220 |
| 10 | 3s | 1.766178 | -.00000716 |
| ORB.ENERGY,a.u. | -105.470000 |
| NORM | 1.000000 | < R > | .091281 | < R2 > | .011196 | < 1/R > | 16.561365 | < 1/R**2 > | 553.065657 |
Total Energy= -457.13742554 a.u.
Kinetic Energy= 457.11624901 a.u.
Potential Energy= -914.25367455 a.u.
Virial Ratio = -2.00004633