(1s 2 2s 2 2p 6 3s 2 3p 4 3d 1 ) 2 D Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | .342761 | 1.07256851 |
| 2 | 4d | .425221 | -.07424813 |
| 3 | 3d | 1.488473 | .06325829 |
| 4 | 4d | 1.746339 | -.07925780 |
| 5 | 5d | 2.000939 | .02559860 |
| 6 | 3d | 5.376716 | .00124765 |
| 7 | 4d | 16.917846 | .00003649 |
| ORB.ENERGY,a.u. | -.216450 | ||
| NORM | 1.000000 | < R > | 10.164200 | < R2 > | 118.475378 | < 1/R > | .115579 | < 1/R**2 > | .016381 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.586385 | .82908719 |
| 2 | 2p | 1.874588 | -1.07112113 |
| 3 | 3p | 4.239571 | -.38005087 |
| 4 | 2p | 9.707871 | .08013562 |
| 5 | 3p | 16.331928 | -.00234166 |
| 6 | 4p | 1.694024 | -.14461435 |
| 7 | 5p | 2.213849 | -.03536312 |
| 8 | 5p | 46.665340 | -.00003849 |
| 9 | 3p | 1.484384 | -.02219009 |
| 10 | 5p | .533690 | .00037861 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.708063 | < R2 > | 3.424644 | < 1/R > | .783009 | < 1/R**2 > | 1.356495 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185788 | .79327878 |
| 2 | 1s | 9.575372 | .16726324 |
| 3 | 2s | 5.069338 | -.64413177 |
| 4 | 3s | 2.567725 | .46053410 |
| 5 | 4s | 5.000860 | .04051207 |
| 6 | 2s | 9.828553 | -.15339933 |
| 7 | 2s | 16.835987 | -.00694290 |
| 8 | 5s | 1.663345 | -.04679154 |
| 9 | 4s | 29.041362 | .00053542 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.506690 | < R2 > | 2.618685 | < 1/R > | .901661 | < 1/R**2 > | 4.717668 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.398029 | .46609003 |
| 2 | 3p | 7.267656 | .51305262 |
| 3 | 4p | 5.781484 | .11689399 |
| 4 | 5p | 3.739583 | .00318855 |
| 5 | 2p | 19.419270 | .00433974 |
| 6 | 5p | 37.749259 | -.00021217 |
| 7 | 3p | 1.477154 | .00044512 |
| 8 | 4p | 103.702189 | .00000331 |
| 9 | 3p | 29.382995 | -.00015099 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405526 | < R2 > | .204078 | < 1/R > | 3.202506 | < 1/R**2 > | 14.284990 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.761983 | .37486841 |
| 2 | 2s | 6.932938 | -.76838815 |
| 3 | 3s | 6.440348 | -.16179909 |
| 4 | 4s | 28.157780 | .00175035 |
| 5 | 2s | 4.830170 | -.19791504 |
| 6 | 3s | 17.536431 | .00664907 |
| 7 | 4s | 2.938021 | -.00136450 |
| 8 | 5s | 1.498005 | -.00002463 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441499 | < R2 > | .230933 | < 1/R > | 3.315904 | < 1/R**2 > | 45.245217 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577188 | 1.01112605 |
| 2 | 2s | 20.730737 | -.01850444 |
| 3 | 3s | 15.044038 | .01709821 |
| 4 | 4s | 62.501119 | -.00037541 |
| 5 | 4s | 8.164173 | .00126642 |
| 6 | 5s | 80.837583 | .00010690 |
| 7 | 5s | 8.244060 | -.00055027 |
| 8 | 2s | 28.331356 | -.00339261 |
| 9 | 2s | 165.995415 | .00000212 |
| 10 | 3s | 2.257219 | -.00002181 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.559978 | < 1/R**2 > | 552.994032 |
Total Energy= -459.10672156 a.u.
Kinetic Energy= 459.10564350 a.u.
Potential Energy= -918.21236506 a.u.
Virial Ratio = -2.00000235