(1s 2 2s 2 2p 6 3s 1 4p 1 ) 3 P P 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3141.
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 | 2p | .846083 | .29539484 |
| 2 | 2p | 6.599879 | .13795294 |
| 3 | 3p | 9.958826 | -.01435699 |
| 4 | 4p | 2.400215 | -.62733183 |
| 5 | 5p | 1.378403 | .92841399 |
| 6 | 5p | 4.382610 | -.10924927 |
| 7 | 4p | 14.037927 | .00191300 |
| ORB.ENERGY,a.u. | -.710770 | ||
| NORM | 1.000000 | < R > | 4.053281 | < R2 > | 18.489929 | < 1/R > | .335500 | < 1/R**2 > | .337481 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.667910 | -.10516303 |
| 2 | 1s | 11.649889 | .01675207 |
| 3 | 1s | 12.082642 | .11362505 |
| 4 | 2s | 5.201381 | -.36771623 |
| 5 | 3s | 2.162847 | .75240973 |
| 6 | 4s | 3.113431 | .38588329 |
| 7 | 5s | 14.750203 | -.00549036 |
| 8 | 4s | 28.682792 | .00049997 |
| 9 | 3s | .718262 | .00041070 |
| ORB.ENERGY,a.u. | -1.830200 | ||
| NORM | 1.000000 | < R > | 1.624704 | < R2 > | 2.994528 | < 1/R > | .833439 | < 1/R**2 > | 4.049441 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.134405 | .45603645 |
| 2 | 3p | 6.265779 | .49876074 |
| 3 | 4p | 5.010713 | .15197478 |
| 4 | 5p | 3.443415 | .00584097 |
| 5 | 2p | 17.823657 | .00427807 |
| 6 | 5p | 35.985153 | -.00014868 |
| 7 | 3p | 2.572827 | -.00504460 |
| 8 | 3p | 82.905751 | .00000220 |
| ORB.ENERGY,a.u. | -6.644900 | ||
| NORM | 1.000000 | < R > | .480769 | < R2 > | .288007 | < 1/R > | 2.716759 | < 1/R**2 > | 10.351404 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.212620 | .35970557 |
| 2 | 2s | 6.048997 | -.82146020 |
| 3 | 3s | 5.183632 | -.29973264 |
| 4 | 4s | 21.471098 | .00253528 |
| 5 | 3s | 16.270665 | .00693546 |
| 6 | 2s | 3.043501 | -.01462727 |
| 7 | 5s | 38.855233 | .00022388 |
| 8 | 5s | 62.828382 | .00001184 |
| 9 | 5s | 2.439142 | -.00007909 |
| ORB.ENERGY,a.u. | -8.831700 | ||
| NORM | 1.000000 | < R > | .514314 | < R2 > | .314037 | < 1/R > | 2.838506 | < 1/R**2 > | 33.200936 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.570294 | 1.01434395 |
| 2 | 2s | 20.444322 | -.02221868 |
| 3 | 3s | 10.617096 | .01923480 |
| 4 | 4s | 57.987065 | -.00049547 |
| 5 | 4s | 10.084376 | .00283666 |
| 6 | 5s | 73.537970 | .00017611 |
| 7 | 5s | 12.474656 | -.00818239 |
| 8 | 2s | 2.649870 | -.00011940 |
| 9 | 2s | 3.250456 | .00023987 |
| 10 | 3s | 116.541991 | -.00000997 |
| ORB.ENERGY,a.u. | -80.779000 |
| NORM | 1.000000 | < R > | .103789 | < R2 > | .014483 | < 1/R > | 14.574991 | < 1/R**2 > | 428.673152 |
Total Energy= -337.44252337 a.u.
Kinetic Energy= 337.44788591 a.u.
Potential Energy= -674.89040928 a.u.
Virial Ratio = -1.99998411