(1s 2 2s 2 2p 6 3s 2 3p 2 5p 1 ) 2 S S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2051.
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 | 2p | 10.126496 | .01160240 |
| 2 | 2p | 4.917113 | .05530995 |
| 3 | 5p | 2.173517 | -.06795623 |
| 4 | 4p | 12.851319 | .00163768 |
| 5 | 4p | .890037 | .88005208 |
| 6 | 5p | .577131 | -1.28762286 |
| 7 | 3p | 2.312250 | -.19953038 |
| ORB.ENERGY,a.u. | -.298730 | ||
| NORM | 1.000000 | < R > | 10.156337 | < R2 > | 115.459833 | < 1/R > | .130606 | < 1/R**2 > | .060021 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.507674 | .32564634 |
| 2 | 2p | 1.458491 | -.76378382 |
| 3 | 3p | 2.177742 | -.35415429 |
| 4 | 2p | 8.888664 | .09029748 |
| 5 | 4p | 1.482872 | .02542276 |
| 6 | 3p | 13.894099 | -.00369766 |
| 7 | 4p | 32.252830 | -.00013279 |
| 8 | 3p | .284636 | .00045523 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.771216 | < R2 > | 3.632853 | < 1/R > | .749161 | < 1/R**2 > | 1.237232 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.793863 | -.12192581 |
| 2 | 1s | 11.287032 | .21114550 |
| 3 | 1s | 51.516753 | .00014127 |
| 4 | 2s | 5.237452 | -.38983959 |
| 5 | 3s | 2.262781 | .89858933 |
| 6 | 4s | 3.862460 | .15411854 |
| 7 | 5s | 2.087819 | .05524321 |
| 8 | 3s | 32.596607 | -.00062930 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.598855 | < R2 > | 2.928879 | < 1/R > | .844534 | < 1/R**2 > | 4.109738 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080776 | .42994000 |
| 2 | 3p | 7.049664 | .50738827 |
| 3 | 4p | 5.663486 | .16634315 |
| 4 | 5p | 4.165846 | .00817362 |
| 5 | 2p | 26.898812 | .00119001 |
| 6 | 3p | 27.535990 | .00066094 |
| 7 | 4p | 1.923970 | .00038368 |
| 8 | 5p | 47.147968 | -.00002687 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440607 | < R2 > | .241518 | < 1/R > | 2.956581 | < 1/R**2 > | 12.217847 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999684 | .36723183 |
| 2 | 2s | 6.340765 | -.76537044 |
| 3 | 3s | 5.384100 | -.16480602 |
| 4 | 4s | 25.528224 | .00217632 |
| 5 | 2s | 5.215260 | -.19276715 |
| 6 | 3s | 16.719362 | .00652262 |
| 7 | 4s | 3.706610 | -.00345350 |
| 8 | 5s | 54.113611 | .00003586 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475068 | < R2 > | .267619 | < 1/R > | 3.077435 | < 1/R**2 > | 38.997454 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554461 | 1.01449681 |
| 2 | 2s | 21.755563 | -.02193125 |
| 3 | 3s | 10.718393 | .02053861 |
| 4 | 4s | 64.108107 | -.00032701 |
| 5 | 4s | 11.376675 | .00171286 |
| 6 | 5s | 84.437437 | .00010253 |
| 7 | 5s | 13.172312 | -.00939043 |
| 8 | 2s | 190.934635 | .00000087 |
| 9 | 3s | 1.931260 | -.00011775 |
| 10 | 2s | 1.510758 | .00012010 |
| 11 | 3s | 166.794124 | -.00000060 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567234 | < 1/R**2 > | 488.844260 |
Total Energy= -396.46945723 a.u.
Kinetic Energy= 396.47662303 a.u.
Potential Energy= -792.94608027 a.u.
Virial Ratio = -1.99998193