(1s 2 2s 2 2p 6 3s 2 3p 1 4p 1 ) 3 S P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3041.
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 | 4p- electron | |
| 1 | 3p | .609073 | 1.15555532 |
| 2 | 5p | .974016 | .40041266 |
| 3 | 4p | 2.088208 | -.21633587 |
| 4 | 2p | 6.159409 | .08612275 |
| 5 | 5p | 3.913997 | -.07428226 |
| 6 | 3p | 8.875485 | -.01143790 |
| 7 | 2p | .492828 | -.54227838 |
| 8 | 4p | 28.264672 | -.00011636 |
| ORB.ENERGY,a.u. | -.236370 | ||
| NORM | 1.000001 | < R > | 6.007010 | < R2 > | 40.171756 | < 1/R > | .206675 | < 1/R**2 > | .111353 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.503655 | .35618852 |
| 2 | 2p | 1.226042 | -.83567985 |
| 3 | 3p | 2.042935 | -.34924037 |
| 4 | 2p | 7.793176 | .11726172 |
| 5 | 3p | 11.451666 | -.00902568 |
| 6 | 4p | 4.535265 | -.05518807 |
| 7 | 5p | 19.200183 | .00092937 |
| 8 | 5p | 1.610404 | .09678627 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.970552 | < R2 > | 4.490874 | < 1/R > | .671423 | < 1/R**2 > | .998147 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.417009 | -.14806659 |
| 2 | 1s | 10.613561 | .18586896 |
| 3 | 1s | 39.398276 | .00028905 |
| 4 | 2s | 4.645338 | -.31901339 |
| 5 | 3s | 2.011997 | .91573080 |
| 6 | 4s | 3.494074 | .14914851 |
| 7 | 3s | 28.951883 | -.00060459 |
| 8 | 5s | 1.765797 | .03316906 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.773840 | < R2 > | 3.602201 | < 1/R > | .755722 | < 1/R**2 > | 3.248290 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.925847 | .47458369 |
| 2 | 3p | 6.071080 | .49881082 |
| 3 | 4p | 4.806297 | .12617110 |
| 4 | 5p | 3.106519 | .00323676 |
| 5 | 2p | 15.359905 | .00812677 |
| 6 | 4p | 26.409537 | -.00069346 |
| 7 | 3p | 33.230162 | -.00008059 |
| 8 | 3p | .492558 | -.00013798 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .483056 | < R2 > | .291341 | < 1/R > | 2.707867 | < 1/R**2 > | 10.294733 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.194550 | .36019833 |
| 2 | 2s | 5.445517 | -.77641842 |
| 3 | 3s | 4.878113 | -.17111131 |
| 4 | 5s | 24.181195 | .00151319 |
| 5 | 2s | 6.754769 | -.17542434 |
| 6 | 3s | 15.531930 | .00747330 |
| 7 | 4s | 3.743200 | -.00396078 |
| 8 | 4s | 28.470231 | .00134307 |
| 9 | 5s | 16.792138 | .00004659 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514820 | < R2 > | .314745 | < 1/R > | 2.836014 | < 1/R**2 > | 33.148918 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560772 | 1.01529349 |
| 2 | 2s | 19.687293 | -.02550449 |
| 3 | 3s | 11.154722 | .01967286 |
| 4 | 4s | 50.494356 | -.00002039 |
| 5 | 4s | 29.796584 | .00126853 |
| 6 | 2s | 59.717685 | .00003429 |
| 7 | 5s | 13.210139 | -.00537507 |
| 8 | 3s | 6.725179 | .00075454 |
| 9 | 4s | 2.003172 | -.00000376 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103796 | < R2 > | .014485 | < 1/R > | 14.574322 | < 1/R**2 > | 428.640955 |
Total Energy= -339.88639193 a.u.
Kinetic Energy= 339.88135562 a.u.
Potential Energy= -679.76774755 a.u.
Virial Ratio = -2.00001482