(1s 2 2s 2 2p 6 3s 2 3p 3 ) 4 S S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4031.
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 | 5.256293 | .32835437 |
| 2 | 2p | 1.187224 | -.19682773 |
| 3 | 3p | 2.215166 | -.71795799 |
| 4 | 2p | 12.560410 | .01866397 |
| 5 | 4p | 8.432431 | -.04243276 |
| 6 | 5p | 35.663948 | -.00009702 |
| 7 | 5p | 1.992484 | -.17649585 |
| 8 | 3p | 24.923312 | -.00016889 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.880149 | < R2 > | 4.126008 | < 1/R > | .704962 | < 1/R**2 > | 1.093616 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.289672 | -.34620356 |
| 2 | 1s | 12.049141 | .15254322 |
| 3 | 2s | 5.929837 | -.17843398 |
| 4 | 3s | 2.266318 | .93018300 |
| 5 | 4s | 4.134845 | .21869542 |
| 6 | 3s | 16.942875 | .00394255 |
| 7 | 5s | 2.011641 | .11071759 |
| 8 | 4s | 54.565845 | -.00004532 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.659342 | < R2 > | 3.174283 | < 1/R > | .813370 | < 1/R**2 > | 3.793625 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.084732 | .42928637 |
| 2 | 3p | 7.049627 | .50796041 |
| 3 | 4p | 5.660138 | .16658252 |
| 4 | 5p | 4.151328 | .00823723 |
| 5 | 2p | 26.903650 | .00118588 |
| 6 | 3p | 27.452761 | .00066422 |
| 7 | 4p | 2.008828 | .00027977 |
| 8 | 5p | 45.832223 | -.00003025 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440814 | < R2 > | .241760 | < 1/R > | 2.955407 | < 1/R**2 > | 12.209195 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.006190 | .36662784 |
| 2 | 2s | 6.335377 | -.76452030 |
| 3 | 3s | 5.385788 | -.16460864 |
| 4 | 4s | 25.205656 | .00217071 |
| 5 | 2s | 5.214378 | -.19261703 |
| 6 | 3s | 16.899903 | .00633641 |
| 7 | 4s | 3.764832 | -.00455168 |
| 8 | 5s | 50.374819 | .00005094 |
| 9 | 5s | 2.086582 | -.00018098 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475535 | < R2 > | .268221 | < 1/R > | 3.074628 | < 1/R**2 > | 38.932665 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.563569 | 1.01357660 |
| 2 | 2s | 18.223364 | -.01501783 |
| 3 | 3s | 14.024913 | .01728798 |
| 4 | 4s | 62.509022 | -.00035960 |
| 5 | 4s | 6.675308 | .00185480 |
| 6 | 5s | 81.958646 | .00011286 |
| 7 | 5s | 7.099546 | -.00118865 |
| 8 | 2s | 23.677416 | -.00960542 |
| 9 | 2s | 213.813324 | .00000080 |
| 10 | 3s | 13.588974 | .00000204 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097148 | < R2 > | .012686 | < 1/R > | 15.566710 | < 1/R**2 > | 488.819017 |
Total Energy= -397.17318292 a.u.
Kinetic Energy= 397.17321218 a.u.
Potential Energy= -794.34639510 a.u.
Virial Ratio = -1.99999993