(1s 2 2s 2 2p 6 3s 2 3p 1 4s 1 ) 1 P P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1140.
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 | 4s- electron | |
| 1 | 1s | 12.705594 | .03288048 |
| 2 | 2s | 4.458794 | -.14812811 |
| 3 | 3s | 2.483587 | .17197762 |
| 4 | 4s | .906936 | -2.88037443 |
| 5 | 5s | 1.017080 | 1.19510947 |
| 6 | 4s | 23.492419 | .00052411 |
| 7 | 2s | .705949 | .81659231 |
| 8 | 3s | 9.629398 | -.00991127 |
| 9 | 5s | 62.640223 | .00001435 |
| 10 | 3s | .205018 | -.00045736 |
| ORB.ENERGY,a.u. | -.305730 | ||
| NORM | .999999 | < R > | 5.080372 | < R2 > | 28.724011 | < 1/R > | .245880 | < 1/R**2 > | .364002 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.972549 | .29967416 |
| 2 | 2p | 1.379434 | -.70590183 |
| 3 | 3p | 1.809394 | -.34430741 |
| 4 | 2p | 7.702273 | .11129601 |
| 5 | 3p | 10.613910 | -.01304561 |
| 6 | 4p | 2.182893 | -.04984510 |
| 7 | 5p | 18.454591 | .00133908 |
| 8 | 5p | 1.135042 | .00769542 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.986882 | < R2 > | 4.550763 | < 1/R > | .663044 | < 1/R**2 > | .969712 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.471723 | 1.79020807 |
| 2 | 1s | 16.231591 | .02228277 |
| 3 | 2s | 5.374913 | -1.06915692 |
| 4 | 3s | .742661 | -.00648621 |
| 5 | 4s | 4.406080 | -.43945407 |
| 6 | 5s | 7.073287 | -.12371252 |
| 7 | 4s | 2.089673 | .19627912 |
| 8 | 3s | 51.229047 | -.00009433 |
| 9 | 4s | 84.269918 | .00002566 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.765830 | < R2 > | 3.564845 | < 1/R > | .758930 | < 1/R**2 > | 3.277455 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.925852 | .47453182 |
| 2 | 3p | 6.071059 | .49887493 |
| 3 | 4p | 4.804376 | .12620325 |
| 4 | 5p | 3.134754 | .00314796 |
| 5 | 2p | 15.359650 | .00812635 |
| 6 | 4p | 26.422545 | -.00068631 |
| 7 | 3p | 32.709495 | -.00008226 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .483083 | < R2 > | .291376 | < 1/R > | 2.707742 | < 1/R**2 > | 10.293893 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195168 | .36023081 |
| 2 | 2s | 5.446289 | -.77640985 |
| 3 | 3s | 4.876851 | -.17117483 |
| 4 | 5s | 24.189867 | .00152576 |
| 5 | 2s | 6.752072 | -.17545469 |
| 6 | 3s | 15.552088 | .00747001 |
| 7 | 4s | 3.776255 | -.00414207 |
| 8 | 4s | 28.537155 | .00132084 |
| 9 | 5s | 5.453211 | .00038564 |
| 10 | 3s | .514012 | .00010380 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514742 | < R2 > | .314645 | < 1/R > | 2.836469 | < 1/R**2 > | 33.159021 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560829 | 1.01529214 |
| 2 | 2s | 19.686262 | -.02550342 |
| 3 | 3s | 11.157707 | .01966646 |
| 4 | 4s | 50.684767 | -.00002079 |
| 5 | 4s | 29.823324 | .00126845 |
| 6 | 2s | 59.671782 | .00003427 |
| 7 | 5s | 13.216288 | -.00537020 |
| 8 | 3s | 6.719358 | .00075576 |
| 9 | 4s | 3.216106 | -.00000464 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574406 | < 1/R**2 > | 428.644583 |
Total Energy= -339.95776557 a.u.
Kinetic Energy= 339.95025752 a.u.
Potential Energy= -679.90802309 a.u.
Virial Ratio = -2.00002209