(1s 2 2s 2 2p 6 3s 2 3p 5 ) 2 D Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2231.
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 | 3p- electron | |
| 1 | 2p | 5.530095 | .35994819 |
| 2 | 2p | 1.343582 | -.79964503 |
| 3 | 3p | 2.672903 | -.25251981 |
| 4 | 2p | 13.498693 | .01725081 |
| 5 | 4p | 9.124783 | -.04156007 |
| 6 | 4p | 1.202745 | -.04280629 |
| 7 | 5p | 41.675379 | -.00009276 |
| 8 | 2p | 54.444972 | .00000699 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.842028 | < R2 > | 4.059238 | < 1/R > | .733287 | < 1/R**2 > | 1.201129 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.275262 | -.07259136 |
| 2 | 1s | 12.785913 | .15774547 |
| 3 | 2s | 5.682536 | -.37431572 |
| 4 | 3s | 2.387678 | .81010169 |
| 5 | 4s | 4.269343 | .18216125 |
| 6 | 3s | 18.753455 | .00317753 |
| 7 | 5s | 2.082535 | .11777615 |
| 8 | 4s | 55.029052 | -.00005566 |
| 9 | 2s | 1.088831 | .02202356 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.555630 | < R2 > | 2.812961 | < 1/R > | .874884 | < 1/R**2 > | 4.434406 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.400578 | .46565275 |
| 2 | 3p | 7.269315 | .51306971 |
| 3 | 4p | 5.784732 | .11722478 |
| 4 | 5p | 3.758102 | .00354550 |
| 5 | 2p | 19.435925 | .00432218 |
| 6 | 5p | 37.834270 | -.00021326 |
| 7 | 3p | 1.411176 | .00088740 |
| 8 | 4p | 104.639366 | .00000322 |
| 9 | 3p | 29.671396 | -.00014326 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405715 | < R2 > | .204326 | < 1/R > | 3.201537 | < 1/R**2 > | 14.277858 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.762261 | .37468992 |
| 2 | 2s | 6.929779 | -.76813718 |
| 3 | 3s | 6.421334 | -.16191874 |
| 4 | 4s | 28.155942 | .00174243 |
| 5 | 2s | 4.850007 | -.19757210 |
| 6 | 3s | 17.519556 | .00668455 |
| 7 | 4s | 3.412881 | -.00190059 |
| 8 | 5s | 2.365891 | -.00036091 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441714 | < R2 > | .231193 | < 1/R > | 3.314397 | < 1/R**2 > | 45.207783 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.576986 | 1.01113009 |
| 2 | 2s | 20.740863 | -.01850808 |
| 3 | 3s | 15.037462 | .01710616 |
| 4 | 4s | 62.387259 | -.00037410 |
| 5 | 4s | 8.181073 | .00126121 |
| 6 | 5s | 80.809729 | .00010674 |
| 7 | 5s | 8.258372 | -.00054870 |
| 8 | 2s | 28.327470 | -.00339194 |
| 9 | 2s | 158.200075 | .00000233 |
| 10 | 3s | 2.126359 | -.00002598 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091295 | < R2 > | .011200 | < 1/R > | 16.559693 | < 1/R**2 > | 552.979492 |
Total Energy= -459.48207432 a.u.
Kinetic Energy= 459.48208323 a.u.
Potential Energy= -918.96415755 a.u.
Virial Ratio = -1.99999998