(1s 2 2s 2 2p 6 3s 2 3p 2 5p 1 ) 4 P S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4151.
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 | 5p- electron | |
| 1 | 4p | .835131 | .91387280 |
| 2 | 5p | .558070 | -1.32289985 |
| 3 | 3p | 2.352538 | -.18087209 |
| 4 | 2p | 10.037742 | .01133115 |
| 5 | 2p | 4.841397 | .05197627 |
| 6 | 5p | 2.113687 | -.06679884 |
| 7 | 4p | 12.678267 | .00161501 |
| ORB.ENERGY,a.u. | -.292270 | ||
| NORM | 1.000002 | < R > | 10.558148 | < R2 > | 124.869468 | < 1/R > | .125089 | < 1/R**2 > | .053605 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.484224 | .32921718 |
| 2 | 2p | 1.500576 | -.74212963 |
| 3 | 3p | 2.152554 | -.36123296 |
| 4 | 2p | 8.854960 | .09188497 |
| 5 | 4p | 1.137252 | .00226128 |
| 6 | 3p | 13.729553 | -.00391441 |
| 7 | 4p | 32.314804 | -.00013793 |
| 8 | 3p | .335989 | .00064997 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.769374 | < R2 > | 3.625485 | < 1/R > | .750098 | < 1/R**2 > | 1.240551 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.794937 | -.12192198 |
| 2 | 1s | 11.286896 | .21116967 |
| 3 | 1s | 51.558819 | .00014101 |
| 4 | 2s | 5.237776 | -.38986500 |
| 5 | 3s | 2.262850 | .89861987 |
| 6 | 4s | 3.861955 | .15409010 |
| 7 | 5s | 2.089056 | .05517070 |
| 8 | 3s | 32.590928 | -.00063040 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.598756 | < R2 > | 2.928446 | < 1/R > | .844576 | < 1/R**2 > | 4.110134 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080878 | .42992682 |
| 2 | 3p | 7.049674 | .50740127 |
| 3 | 4p | 5.663334 | .16634916 |
| 4 | 5p | 4.163028 | .00818161 |
| 5 | 2p | 26.901885 | .00118956 |
| 6 | 3p | 27.532823 | .00066104 |
| 7 | 4p | 1.941046 | .00038004 |
| 8 | 5p | 47.084735 | -.00002687 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440613 | < R2 > | .241527 | < 1/R > | 2.956558 | < 1/R**2 > | 12.217695 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999682 | .36723154 |
| 2 | 2s | 6.340760 | -.76537054 |
| 3 | 3s | 5.384068 | -.16480663 |
| 4 | 4s | 25.528481 | .00217634 |
| 5 | 2s | 5.215276 | -.19276690 |
| 6 | 3s | 16.719070 | .00652274 |
| 7 | 4s | 3.705949 | -.00345450 |
| 8 | 5s | 54.109834 | .00003587 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475069 | < R2 > | .267620 | < 1/R > | 3.077432 | < 1/R**2 > | 38.997379 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554461 | 1.01449678 |
| 2 | 2s | 21.755580 | -.02193125 |
| 3 | 3s | 10.718391 | .02053864 |
| 4 | 4s | 64.108365 | -.00032700 |
| 5 | 4s | 11.376715 | .00171286 |
| 6 | 5s | 84.438307 | .00010253 |
| 7 | 5s | 13.172306 | -.00939045 |
| 8 | 2s | 190.833461 | .00000087 |
| 9 | 3s | 1.931400 | -.00011775 |
| 10 | 2s | 1.511001 | .00012008 |
| 11 | 3s | 166.804364 | -.00000060 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567233 | < 1/R**2 > | 488.844226 |
Total Energy= -396.46979367 a.u.
Kinetic Energy= 396.47014831 a.u.
Potential Energy= -792.93994197 a.u.
Virial Ratio = -1.99999911