(1s 2 2s 1 2p 1 ) 3 P B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3121.
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 | 1.359294 | .91377958 |
| 2 | 2p | 2.639672 | .13830437 |
| 3 | 3p | 3.715550 | -.04736661 |
| 4 | 4p | 1.211920 | .02443677 |
| 5 | 5p | 9.358007 | -.00179719 |
| 6 | 5p | 15.808896 | -.00023240 |
| 7 | 5p | 1.073942 | -.00260205 |
| 8 | 3p | 10.741946 | -.00033904 |
| ORB.ENERGY,a.u. | -.744150 | ||
| NORM | 1.000000 | < R > | 1.785426 | < R2 > | 3.890808 | < 1/R > | .717416 | < 1/R**2 > | .713003 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.558739 | .24361135 |
| 2 | 2s | 1.433010 | -.74720388 |
| 3 | 3s | 2.309754 | -.26880572 |
| 4 | 4s | 6.173200 | .01682322 |
| 5 | 3s | 6.937545 | .00817435 |
| 6 | 5s | 2.104488 | -.03599760 |
| 7 | 5s | 26.785031 | -.00006558 |
| ORB.ENERGY,a.u. | -1.634000 | ||
| NORM | 1.000000 | < R > | 1.761277 | < R2 > | 3.652559 | < 1/R > | .796142 | < 1/R**2 > | 2.519876 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.307572 | .88212113 |
| 2 | 1s | 7.251506 | .12975652 |
| 3 | 2s | 4.326330 | .01144719 |
| 4 | 3s | 5.779820 | -.01801627 |
| 5 | 4s | 8.702167 | .00598774 |
| 6 | 5s | 6.353992 | -.00308044 |
| 7 | 5s | 27.163527 | -.00011551 |
| 8 | 3s | 27.909227 | -.00005842 |
| 9 | 4s | 1.103786 | -.00010491 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325844 | < R2 > | .143325 | < 1/R > | 4.674720 | < 1/R**2 > | 44.546888 |
Total Energy= -24.06631634 a.u.
Kinetic Energy= 24.12015744 a.u.
Potential Energy= -48.18647378 a.u.
Virial Ratio = -1.99776780