(1s 2 2s 2 2p 6 3s 2 3p 1 5s 1 ) 3 P P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3150.
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 | 11.929965 | .02438466 |
| 2 | 2s | 4.789626 | -.09176834 |
| 3 | 3s | 2.211893 | .23891760 |
| 4 | 4s | .989976 | -1.07168317 |
| 5 | 5s | .615910 | 1.26809826 |
| 6 | 5s | 19.976322 | .00205610 |
| 7 | 3s | .949583 | .24480467 |
| 8 | 4s | 15.779128 | -.00481649 |
| 9 | 2s | 29.116359 | -.00015874 |
| 10 | 3s | 30.637290 | -.00024127 |
| ORB.ENERGY,a.u. | -.159770 | ||
| NORM | 1.000001 | < R > | 9.508042 | < R2 > | 101.017402 | < 1/R > | .139746 | < 1/R**2 > | .163168 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.858500 | .31663291 |
| 2 | 2p | 1.398753 | -.75099402 |
| 3 | 3p | 1.817495 | -.35025361 |
| 4 | 2p | 7.725223 | .11263392 |
| 5 | 3p | 11.050286 | -.01092067 |
| 6 | 4p | 1.203620 | -.01851433 |
| 7 | 5p | 19.063678 | .00103700 |
| 8 | 5p | .996422 | .00765115 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.993069 | < R2 > | 4.592248 | < 1/R > | .662622 | < 1/R**2 > | .970468 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.419649 | 1.90923888 |
| 2 | 1s | 16.188773 | .02172244 |
| 3 | 2s | 5.429950 | -1.05939887 |
| 4 | 3s | 2.532488 | -.22094101 |
| 5 | 4s | 4.628813 | -.41458150 |
| 6 | 5s | 7.218399 | -.09984385 |
| 7 | 4s | 2.317690 | .21140015 |
| 8 | 3s | 50.756764 | -.00012926 |
| 9 | 5s | .615463 | -.00182866 |
| 10 | 4s | 80.931214 | .00003961 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | .999999 | < R > | 1.770176 | < R2 > | 3.586787 | < 1/R > | .757490 | < 1/R**2 > | 3.265505 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924937 | .47475257 |
| 2 | 3p | 6.070969 | .49866278 |
| 3 | 4p | 4.807937 | .12609068 |
| 4 | 5p | 3.142857 | .00310850 |
| 5 | 2p | 15.363275 | .00812506 |
| 6 | 4p | 26.424515 | -.00068455 |
| 7 | 3p | 32.719164 | -.00008226 |
| 8 | 3p | .786897 | .00004999 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482978 | < R2 > | .291224 | < 1/R > | 2.708155 | < 1/R**2 > | 10.296523 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195388 | .36022822 |
| 2 | 2s | 5.446079 | -.77637002 |
| 3 | 3s | 4.880221 | -.17106703 |
| 4 | 5s | 24.125684 | .00153157 |
| 5 | 2s | 6.753228 | -.17543010 |
| 6 | 3s | 15.572957 | .00745196 |
| 7 | 4s | 3.768321 | -.00387950 |
| 8 | 4s | 28.496433 | .00132616 |
| 9 | 5s | 1.715482 | -.00005192 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514720 | < R2 > | .314609 | < 1/R > | 2.836540 | < 1/R**2 > | 33.160255 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560839 | 1.01529216 |
| 2 | 2s | 19.685397 | -.02550269 |
| 3 | 3s | 11.157291 | .01966703 |
| 4 | 4s | 51.016900 | -.00002059 |
| 5 | 4s | 29.802070 | .00126848 |
| 6 | 2s | 59.859830 | .00003383 |
| 7 | 5s | 13.215071 | -.00537260 |
| 8 | 3s | 6.720208 | .00075560 |
| 9 | 4s | 1.462455 | -.00000374 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574419 | < 1/R**2 > | 428.645274 |
Total Energy= -339.80366826 a.u.
Kinetic Energy= 339.80459254 a.u.
Potential Energy= -679.60826080 a.u.
Virial Ratio = -1.99999728