(1s 2 2s 2 2p 6 3s 2 3p 4 4d 1 ) 2 P Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2142.
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 | .265469 | 1.69690239 |
| 2 | 4d | .247667 | -2.19089480 |
| 3 | 3d | 1.608350 | .13053000 |
| 4 | 4d | 2.755099 | -.04531300 |
| 5 | 5d | 2.114281 | -.06780302 |
| 6 | 5d | 6.656287 | -.00101226 |
| 7 | 3d | 10.668267 | .00007564 |
| ORB.ENERGY,a.u. | -.190510 | ||
| NORM | .999989 | < R > | 20.968324 | < R2 > | 504.679983 | < 1/R > | .063971 | < 1/R**2 > | .007122 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.580954 | .83262983 |
| 2 | 2p | 1.877835 | -1.07375101 |
| 3 | 3p | 4.237438 | -.38099196 |
| 4 | 2p | 9.697270 | .08044534 |
| 5 | 3p | 16.197117 | -.00240238 |
| 6 | 4p | 1.733293 | -.14217389 |
| 7 | 5p | 2.162436 | -.03565816 |
| 8 | 5p | 46.911739 | -.00004162 |
| 9 | 3p | 1.291199 | -.02475273 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.708157 | < R2 > | 3.425556 | < 1/R > | .783040 | < 1/R**2 > | 1.356687 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185836 | .79326239 |
| 2 | 1s | 9.575374 | .16726768 |
| 3 | 2s | 5.069352 | -.64414834 |
| 4 | 3s | 2.567772 | .46054763 |
| 5 | 4s | 5.000110 | .04051518 |
| 6 | 2s | 9.828622 | -.15340231 |
| 7 | 2s | 16.835111 | -.00694336 |
| 8 | 5s | 1.661704 | -.04685790 |
| 9 | 4s | 29.040938 | .00053562 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.506614 | < R2 > | 2.618335 | < 1/R > | .901691 | < 1/R**2 > | 4.717936 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.398065 | .46608481 |
| 2 | 3p | 7.267663 | .51305813 |
| 3 | 4p | 5.781378 | .11689656 |
| 4 | 5p | 3.738118 | .00319107 |
| 5 | 2p | 19.419014 | .00433974 |
| 6 | 5p | 37.749590 | -.00021220 |
| 7 | 3p | 1.475357 | .00044510 |
| 8 | 4p | 103.774743 | .00000330 |
| 9 | 3p | 29.377451 | -.00015105 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405528 | < R2 > | .204080 | < 1/R > | 3.202498 | < 1/R**2 > | 14.284929 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.761994 | .37486760 |
| 2 | 2s | 6.932941 | -.76838845 |
| 3 | 3s | 6.440090 | -.16180082 |
| 4 | 4s | 28.145189 | .00175034 |
| 5 | 2s | 4.830164 | -.19791572 |
| 6 | 3s | 17.543176 | .00664634 |
| 7 | 4s | 2.923402 | -.00136437 |
| 8 | 5s | 1.295072 | -.00001868 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441499 | < R2 > | .230934 | < 1/R > | 3.315901 | < 1/R**2 > | 45.245134 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577192 | 1.01112571 |
| 2 | 2s | 20.730851 | -.01850406 |
| 3 | 3s | 15.044027 | .01709820 |
| 4 | 4s | 62.501167 | -.00037539 |
| 5 | 4s | 8.164398 | .00126636 |
| 6 | 5s | 80.839109 | .00010689 |
| 7 | 5s | 8.243639 | -.00055031 |
| 8 | 2s | 28.331355 | -.00339261 |
| 9 | 2s | 165.918009 | .00000212 |
| 10 | 3s | 2.246885 | -.00002173 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.559978 | < 1/R**2 > | 552.994033 |
Total Energy= -459.08142888 a.u.
Kinetic Energy= 459.07972632 a.u.
Potential Energy= -918.16115521 a.u.
Virial Ratio = -2.00000371