(1s 2 2s 2 2p 3 3s 1 ) 5 S F +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5030.
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 | 3s- electron | |
| 1 | 1s | 7.856695 | .09118237 |
| 2 | 2s | 2.490009 | -.40981028 |
| 3 | 3s | 1.188771 | .94530674 |
| 4 | 4s | 7.108035 | -.02564663 |
| 5 | 5s | 3.853248 | .03698621 |
| 6 | 4s | .948768 | .17537073 |
| 7 | 5s | .875392 | -.04675422 |
| 8 | 5s | 45.546116 | -.00002741 |
| 9 | 3s | .609336 | .01916126 |
| ORB.ENERGY,a.u. | -.469640 | ||
| NORM | 1.000000 | < R > | 3.260193 | < R2 > | 12.177106 | < 1/R > | .417156 | < 1/R**2 > | 1.032206 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.468615 | .75462688 |
| 2 | 2p | 4.198978 | .28836372 |
| 3 | 2p | 9.484978 | .01307100 |
| 4 | 3p | 2.631342 | -.02391345 |
| 5 | 4p | 2.038272 | .02225009 |
| 6 | 5p | 10.716332 | .00354990 |
| 7 | 4p | 7.030870 | -.00894473 |
| 8 | 5p | .910083 | .00017132 |
| ORB.ENERGY,a.u. | -1.912600 | ||
| NORM | 1.000000 | < R > | .883924 | < R2 > | .975382 | < 1/R > | 1.480809 | < 1/R**2 > | 3.088163 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.501966 | .31229838 |
| 2 | 2s | 3.290359 | -.84928002 |
| 3 | 3s | 2.774443 | -.26831004 |
| 4 | 4s | 14.454726 | .00277221 |
| 5 | 3s | 8.748551 | .02038121 |
| 6 | 5s | 5.245206 | .01171512 |
| 7 | 4s | 1.845643 | -.00893409 |
| 8 | 3s | 1.043538 | -.01895884 |
| ORB.ENERGY,a.u. | -1.920100 | ||
| NORM | 1.000000 | < R > | .932265 | < R2 > | 1.045081 | < 1/R > | 1.553250 | < 1/R**2 > | 9.899811 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.104620 | .85230927 |
| 2 | 1s | 11.759920 | .15388575 |
| 3 | 2s | 7.600118 | -.00539186 |
| 4 | 3s | 5.724755 | .00376783 |
| 5 | 4s | 17.270701 | .00392682 |
| 6 | 5s | 2.401694 | .00031941 |
| 7 | 5s | 73.103590 | -.00000483 |
| 8 | 4s | 1.169170 | .00046438 |
| ORB.ENERGY,a.u. | -26.471000 |
| NORM | 1.000000 | < R > | .175493 | < R2 > | .041460 | < 1/R > | 8.637436 | < 1/R**2 > | 151.016176 |
Total Energy= -98.06449594 a.u.
Kinetic Energy= 98.07829260 a.u.
Potential Energy= -196.14278854 a.u.
Virial Ratio = -1.99985933