(1s 1 2s 1 ) 1 S B 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1020.
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 | 2s- electron | |
| 1 | 1s | 2.069036 | .37194967 |
| 2 | 2s | 1.964624 | -1.02426028 |
| 3 | 3s | 3.022094 | -.28434743 |
| 4 | 4s | 8.758921 | .00602060 |
| 5 | 5s | 2.087956 | .04925122 |
| 6 | 4s | 1.804010 | -.03140638 |
| 7 | 3s | 34.009095 | -.00005638 |
| 8 | 5s | 66.390152 | .00001486 |
| ORB.ENERGY,a.u. | -2.215300 | ||
| NORM | 1.000000 | < R > | 1.365616 | < R2 > | 2.137856 | < 1/R > | .865660 | < 1/R**2 > | 1.206729 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.934860 | .88356698 |
| 2 | 1s | 5.044886 | .16797455 |
| 3 | 2s | 2.087096 | -.14789607 |
| 4 | 3s | 2.461704 | -.04324591 |
| 5 | 4s | 10.181117 | .00082358 |
| 6 | 5s | 6.150757 | -.00054330 |
| 7 | 5s | 1.585815 | -.00009543 |
| ORB.ENERGY,a.u. | -11.590000 |
| NORM | 1.000000 | < R > | .297102 | < R2 > | .142023 | < 1/R > | 5.190143 | < 1/R**2 > | 53.197561 |
Total Energy= -14.72609916 a.u.
Kinetic Energy= 14.71029767 a.u.
Potential Energy= -29.43639682 a.u.
Virial Ratio = -2.00107418