(1s 2 2s 1 2p 1 ) 1 P B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1121.
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 | 1.119222 | .79284352 |
| 2 | 2p | 2.314782 | .29736391 |
| 3 | 3p | 3.301502 | -.08619197 |
| 4 | 4p | 1.036631 | .02638995 |
| 5 | 4p | 4.163072 | .03259437 |
| 6 | 5p | .945643 | -.00331703 |
| 7 | 3p | 12.802365 | .00003446 |
| ORB.ENERGY,a.u. | -.536830 | ||
| NORM | 1.000000 | < R > | 1.976118 | < R2 > | 4.913280 | < 1/R > | .673055 | < 1/R**2 > | .653336 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.588014 | .24178168 |
| 2 | 2s | 1.345764 | -.74114599 |
| 3 | 3s | 2.421308 | -.26678090 |
| 4 | 4s | 6.790668 | .01537440 |
| 5 | 5s | 2.135965 | -.04126655 |
| 6 | 5s | 14.307448 | .00108672 |
| 7 | 4s | 1.210584 | -.00202370 |
| 8 | 4s | 42.389182 | -.00005423 |
| 9 | 2s | 43.715863 | -.00001815 |
| ORB.ENERGY,a.u. | -1.426700 | ||
| NORM | 1.000000 | < R > | 1.812870 | < R2 > | 3.899533 | < 1/R > | .783682 | < 1/R**2 > | 2.514504 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.307936 | .88066080 |
| 2 | 1s | 7.167671 | .13200270 |
| 3 | 2s | 2.483703 | .00908488 |
| 4 | 3s | 5.027776 | -.01597879 |
| 5 | 4s | 8.499533 | .00524341 |
| 6 | 5s | 2.146660 | .00277545 |
| 7 | 5s | 24.367101 | -.00015881 |
| 8 | 3s | 22.963769 | -.00011738 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .326952 | < R2 > | .144816 | < 1/R > | 4.667278 | < 1/R**2 > | 44.446561 |
Total Energy= -24.06141594 a.u.
Kinetic Energy= 23.91287211 a.u.
Potential Energy= -47.97428805 a.u.
Virial Ratio = -2.00621188