(1s 2 2s 2 2p 1 ) 2 P B 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2121.
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 | 2p- electron | |
| 1 | 2p | 1.046409 | .76746901 |
| 2 | 2p | 2.082167 | .31710005 |
| 3 | 3p | 4.306231 | -.03639522 |
| 4 | 4p | .912040 | .07806718 |
| 5 | 4p | 3.283371 | -.05190309 |
| 6 | 5p | .894811 | -.01136376 |
| ORB.ENERGY,a.u. | -.291400 | ||
| NORM | 1.000000 | < R > | 2.204759 | < R2 > | 6.146092 | < 1/R > | .605005 | < 1/R**2 > | .529885 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.634356 | .21086840 |
| 2 | 2s | 1.209039 | -.83978377 |
| 3 | 3s | 2.508849 | -.19993515 |
| 4 | 4s | 6.814127 | .01405703 |
| 5 | 3s | 8.417881 | .00324812 |
| 6 | 5s | 1.087207 | -.02491196 |
| 7 | 4s | .872096 | .01143928 |
| 8 | 5s | 29.386110 | -.00003934 |
| ORB.ENERGY,a.u. | -.409040 | ||
| NORM | 1.000000 | < R > | 1.977064 | < R2 > | 4.709138 | < 1/R > | .712882 | < 1/R**2 > | 2.024536 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 1.344904 | .00122828 |
| 2 | 1s | 4.221762 | .73196174 |
| 3 | 1s | 7.045693 | .21749335 |
| 4 | 2s | 5.661471 | .07611156 |
| 5 | 3s | 5.606991 | -.01446140 |
| 6 | 4s | 8.696364 | .00651379 |
| 7 | 5s | 32.960480 | -.00005672 |
| ORB.ENERGY,a.u. | -7.360500 |
| NORM | 1.000000 | < R > | .325866 | < R2 > | .143362 | < 1/R > | 4.674340 | < 1/R**2 > | 44.538048 |
Total Energy= -24.52906069 a.u.
Kinetic Energy= 24.52906306 a.u.
Potential Energy= -49.05812374 a.u.
Virial Ratio = -1.99999990