(1s 2 2s 2 2p 6 3s 2 3p 3 5s 1 ) 5 S Cl +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5050.
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 | 5s- electron | |
| 1 | 1s | 13.759848 | .02380279 |
| 2 | 2s | 5.405386 | -.10747161 |
| 3 | 3s | 2.732778 | .16117053 |
| 4 | 4s | 1.122719 | -.74600672 |
| 5 | 5s | .669789 | 1.17272975 |
| 6 | 2s | 1.857756 | .10011411 |
| 7 | 5s | 19.058272 | -.00102396 |
| 8 | 3s | .377697 | .02275376 |
| ORB.ENERGY,a.u. | -.176650 | ||
| NORM | .999999 | < R > | 8.610108 | < R2 > | 82.938192 | < 1/R > | .154645 | < 1/R**2 > | .207907 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 6.237740 | .47412216 |
| 2 | 2p | 1.761291 | -1.17323377 |
| 3 | 3p | 10.360791 | -.05411688 |
| 4 | 4p | 5.455272 | .13816447 |
| 5 | 5p | 11.463261 | -.01827067 |
| 6 | 4p | 1.269272 | -.00575969 |
| 7 | 5p | .968813 | .00273923 |
| 8 | 4p | 34.788880 | -.00008549 |
| ORB.ENERGY,a.u. | -.821590 | ||
| NORM | 1.000000 | < R > | 1.601489 | < R2 > | 2.975624 | < 1/R > | .831395 | < 1/R**2 > | 1.518501 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.576372 | 1.96868135 |
| 2 | 1s | 17.072376 | .03255791 |
| 3 | 2s | 6.063153 | -1.13990510 |
| 4 | 3s | .874254 | -.19895950 |
| 5 | 4s | 4.984468 | -.38063703 |
| 6 | 5s | 8.017094 | -.12422586 |
| 7 | 4s | 1.030618 | .16580255 |
| 8 | 3s | 54.941702 | -.00020541 |
| 9 | 4s | 82.133384 | .00006460 |
| 10 | 2s | 182.304679 | -.00000163 |
| 11 | 5s | .512813 | -.00155656 |
| ORB.ENERGY,a.u. | -1.507900 | ||
| NORM | 1.000000 | < R > | 1.460539 | < R2 > | 2.448388 | < 1/R > | .930403 | < 1/R**2 > | 5.038572 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.343481 | .46881552 |
| 2 | 3p | 7.253821 | .50890031 |
| 3 | 4p | 5.787069 | .11606297 |
| 4 | 5p | 3.787321 | .00267286 |
| 5 | 2p | 17.203771 | .00684033 |
| 6 | 5p | 37.262392 | -.00017890 |
| 7 | 3p | 22.270926 | -.00092911 |
| 8 | 4p | 100.522850 | .00000338 |
| 9 | 3p | .844975 | .00003008 |
| ORB.ENERGY,a.u. | -8.413200 | ||
| NORM | 1.000000 | < R > | .405167 | < R2 > | .203621 | < 1/R > | 3.204391 | < 1/R**2 > | 14.298892 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.756814 | .37536719 |
| 2 | 2s | 6.935593 | -.76912333 |
| 3 | 3s | 6.435358 | -.16165203 |
| 4 | 4s | 27.867720 | .00174484 |
| 5 | 2s | 4.842849 | -.19784210 |
| 6 | 3s | 17.539797 | .00670201 |
| 7 | 5s | 3.253352 | -.00080288 |
| 8 | 5s | 47.940518 | .00002705 |
| ORB.ENERGY,a.u. | -10.912000 | ||
| NORM | 1.000000 | < R > | .441129 | < R2 > | .230489 | < 1/R > | 3.318498 | < 1/R**2 > | 45.309632 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577822 | 1.01109398 |
| 2 | 2s | 20.712091 | -.01846275 |
| 3 | 3s | 15.046732 | .01708765 |
| 4 | 4s | 61.952089 | -.00038667 |
| 5 | 4s | 8.071118 | .00129055 |
| 6 | 5s | 79.701297 | .00011142 |
| 7 | 5s | 8.178484 | -.00058201 |
| 8 | 2s | 28.416328 | -.00339151 |
| 9 | 2s | 166.141905 | .00000219 |
| 10 | 3s | 1.781491 | -.00001466 |
| ORB.ENERGY,a.u. | -104.700000 |
| NORM | 1.000000 | < R > | .091289 | < R2 > | .011198 | < 1/R > | 16.560473 | < 1/R**2 > | 553.019365 |
Total Energy= -458.40009237 a.u.
Kinetic Energy= 458.40281895 a.u.
Potential Energy= -916.80291132 a.u.
Virial Ratio = -1.99999405