(1s 2 2s 2 2p 6 3s 2 3p 4 3d 1 ) 4 F Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4332.
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 | .366447 | 1.27306761 |
| 2 | 4d | .448962 | -.33019502 |
| 3 | 3d | 1.374794 | .56087711 |
| 4 | 4d | 1.724820 | -.60215026 |
| 5 | 5d | 2.084485 | .19339362 |
| 6 | 3d | 6.635676 | .00334010 |
| 7 | 4d | 21.606289 | .00002255 |
| ORB.ENERGY,a.u. | -.219480 | ||
| NORM | 1.000000 | < R > | 8.778896 | < R2 > | 92.548175 | < 1/R > | .149098 | < 1/R**2 > | .035107 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.579781 | .82776859 |
| 2 | 2p | 1.867333 | -1.07447565 |
| 3 | 3p | 4.234057 | -.38131068 |
| 4 | 2p | 9.688263 | .08049335 |
| 5 | 3p | 16.091000 | -.00244354 |
| 6 | 4p | 1.778721 | -.14273982 |
| 7 | 5p | 1.958216 | -.04205656 |
| 8 | 5p | 46.896236 | -.00004457 |
| 9 | 3p | .988596 | -.01541925 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.713865 | < R2 > | 3.453477 | < 1/R > | .781021 | < 1/R**2 > | 1.350413 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185658 | .79241842 |
| 2 | 1s | 9.575537 | .16715298 |
| 3 | 2s | 5.069291 | -.64357506 |
| 4 | 3s | 2.567415 | .45995838 |
| 5 | 4s | 5.000027 | .04081584 |
| 6 | 2s | 9.828508 | -.15324815 |
| 7 | 2s | 16.837873 | -.00694541 |
| 8 | 5s | 1.661872 | -.04502952 |
| 9 | 4s | 29.147251 | .00052675 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.508060 | < R2 > | 2.624421 | < 1/R > | .900997 | < 1/R**2 > | 4.711020 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.397825 | .46613045 |
| 2 | 3p | 7.267681 | .51301276 |
| 3 | 4p | 5.781999 | .11687837 |
| 4 | 5p | 3.745948 | .00317650 |
| 5 | 2p | 19.420663 | .00433975 |
| 6 | 5p | 37.751809 | -.00021194 |
| 7 | 3p | 1.470468 | .00045490 |
| 8 | 4p | 103.321453 | .00000333 |
| 9 | 3p | 29.407316 | -.00015075 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405512 | < R2 > | .204061 | < 1/R > | 3.202595 | < 1/R**2 > | 14.285680 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.762052 | .37487306 |
| 2 | 2s | 6.932987 | -.76838943 |
| 3 | 3s | 6.440781 | -.16179654 |
| 4 | 4s | 28.151568 | .00174871 |
| 5 | 2s | 4.830038 | -.19791571 |
| 6 | 3s | 17.544572 | .00664565 |
| 7 | 4s | 2.927624 | -.00135595 |
| 8 | 5s | 1.480070 | -.00002619 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441490 | < R2 > | .230923 | < 1/R > | 3.315969 | < 1/R**2 > | 45.246863 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577207 | 1.01112549 |
| 2 | 2s | 20.730136 | -.01850389 |
| 3 | 3s | 15.044521 | .01709762 |
| 4 | 4s | 62.506769 | -.00037549 |
| 5 | 4s | 8.163249 | .00126676 |
| 6 | 5s | 80.842780 | .00010690 |
| 7 | 5s | 8.242962 | -.00055036 |
| 8 | 2s | 28.331636 | -.00339265 |
| 9 | 2s | 166.392001 | .00000211 |
| 10 | 3s | 2.254842 | -.00002164 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.560000 | < 1/R**2 > | 552.995172 |
Total Energy= -459.10781700 a.u.
Kinetic Energy= 459.10871623 a.u.
Potential Energy= -918.21653324 a.u.
Virial Ratio = -1.99999804