(1s 2 2s 1 3p 1 ) 3 P B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3131.
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 | 3p- electron | |
| 1 | 2p | 1.077332 | .66579207 |
| 2 | 3p | .729384 | -1.28490208 |
| 3 | 2p | 3.758535 | .03034674 |
| 4 | 4p | 3.777551 | .02206453 |
| 5 | 5p | 1.982498 | -.04577698 |
| ORB.ENERGY,a.u. | -.262310 | ||
| NORM | .999999 | < R > | 5.302669 | < R2 > | 32.195378 | < 1/R > | .258023 | < 1/R**2 > | .143758 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.476878 | .27226071 |
| 2 | 2s | 1.579317 | -.75077005 |
| 3 | 3s | 2.330634 | -.28841960 |
| 4 | 4s | 5.540354 | .01990541 |
| 5 | 3s | 5.803860 | .01811152 |
| 6 | 5s | 2.474924 | -.02579073 |
| 7 | 5s | 11.936344 | .00087950 |
| 8 | 4s | 1.120879 | -.00315851 |
| ORB.ENERGY,a.u. | -1.341900 | ||
| NORM | 1.000000 | < R > | 1.649095 | < R2 > | 3.182157 | < 1/R > | .856350 | < 1/R**2 > | 2.934113 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.318100 | .88497594 |
| 2 | 1s | 7.289494 | .12641654 |
| 3 | 2s | 3.871688 | .01589758 |
| 4 | 3s | 5.777990 | -.02145265 |
| 5 | 4s | 9.159638 | .00654361 |
| 6 | 5s | 5.464131 | -.00572040 |
| 7 | 5s | 37.157554 | -.00002224 |
| 8 | 4s | 2.553390 | .00068014 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325351 | < R2 > | .142818 | < 1/R > | 4.679272 | < 1/R**2 > | 44.612871 |
Total Energy= -23.63473662 a.u.
Kinetic Energy= 23.63829405 a.u.
Potential Energy= -47.27303067 a.u.
Virial Ratio = -1.99984951