(1s 2 2s 1 4p 1 ) 3 P B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3141.
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 | 4p- electron | |
| 1 | 2p | .749058 | 1.36786382 |
| 2 | 3p | .873724 | -1.79620138 |
| 3 | 4p | .519453 | 1.81954672 |
| 4 | 5p | .831946 | -.89403836 |
| 5 | 2p | 4.375176 | .00903067 |
| 6 | 5p | 2.712299 | -.02508254 |
| 7 | 3p | 20.991823 | .00008451 |
| 8 | 4p | 32.093736 | -.00003797 |
| ORB.ENERGY,a.u. | -.140460 | ||
| NORM | .999998 | < R > | 10.234035 | < R2 > | 118.528430 | < 1/R > | .139159 | < 1/R**2 > | .056838 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.435374 | .27758410 |
| 2 | 2s | 1.627990 | -.76386002 |
| 3 | 3s | 2.202064 | -.29422448 |
| 4 | 4s | 5.498182 | .02151824 |
| 5 | 3s | 6.000961 | .02016027 |
| 6 | 5s | 1.916315 | -.01341574 |
| 7 | 5s | 22.025448 | -.00012375 |
| 8 | 4s | .665297 | .00062077 |
| 9 | 2s | 38.305944 | .00000752 |
| ORB.ENERGY,a.u. | -1.243700 | ||
| NORM | 1.000000 | < R > | 1.641194 | < R2 > | 3.148426 | < 1/R > | .860577 | < 1/R**2 > | 2.963333 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.319847 | .88584266 |
| 2 | 1s | 7.296290 | .12567862 |
| 3 | 2s | 3.779256 | .01665213 |
| 4 | 3s | 5.736433 | -.02209385 |
| 5 | 4s | 9.135715 | .00655931 |
| 6 | 5s | 5.422659 | -.00611449 |
| 7 | 5s | 36.788315 | -.00002367 |
| 8 | 4s | 2.301285 | .00065076 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325267 | < R2 > | .142732 | < 1/R > | 4.680065 | < 1/R**2 > | 44.624496 |
Total Energy= -23.51527058 a.u.
Kinetic Energy= 23.51645247 a.u.
Potential Energy= -47.03172306 a.u.
Virial Ratio = -1.99994974