(1s 2 2s 2 2p 2 4p 1 ) 4 D O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4241.
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 | 2.657503 | .13672352 |
| 2 | 3p | .721671 | -.88737659 |
| 3 | 4p | .598047 | 1.60061620 |
| 4 | 5p | 1.797852 | -.08816739 |
| 5 | 2p | 6.047712 | .01012787 |
| 6 | 5p | 1.279259 | -.15337461 |
| 7 | 5p | 8.561727 | .00249701 |
| 8 | 5p | .369075 | .00106274 |
| ORB.ENERGY,a.u. | -.168280 | ||
| NORM | 1.000000 | < R > | 8.510871 | < R2 > | 81.887619 | < 1/R > | .160187 | < 1/R**2 > | .073896 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.303293 | .77580052 |
| 2 | 2p | 3.881317 | .22641317 |
| 3 | 2p | 7.968297 | .01459706 |
| 4 | 3p | 1.626764 | .03373542 |
| 5 | 4p | 1.537889 | -.00807656 |
| 6 | 5p | 16.507794 | -.00107179 |
| 7 | 5p | .529076 | -.00030613 |
| 8 | 4p | 23.975814 | -.00021402 |
| ORB.ENERGY,a.u. | -1.826200 | ||
| NORM | 1.000000 | < R > | .985208 | < R2 > | 1.201637 | < 1/R > | 1.318477 | < 1/R**2 > | 2.432301 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.681362 | .31106464 |
| 2 | 2s | 2.922305 | -.84287167 |
| 3 | 3s | 2.523029 | -.26500517 |
| 4 | 4s | 9.677669 | .01824057 |
| 5 | 3s | 11.177688 | .00717632 |
| 6 | 5s | 2.632375 | -.00674129 |
| 7 | 5s | 19.663918 | .00062523 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.034921 | < R2 > | 1.271164 | < 1/R > | 1.387091 | < 1/R**2 > | 7.830001 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339827 | .73693369 |
| 2 | 1s | 10.790320 | .19547511 |
| 3 | 1s | 2.237769 | .00413107 |
| 4 | 2s | 7.732679 | .09951052 |
| 5 | 3s | 8.871148 | -.02278325 |
| 6 | 4s | 15.079634 | .00462752 |
| 7 | 5s | 3.857552 | -.00079934 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198225 | < R2 > | .052893 | < 1/R > | 7.650243 | < 1/R**2 > | 118.567992 |
Total Energy= -73.26425904 a.u.
Kinetic Energy= 73.26846902 a.u.
Potential Energy= -146.53272805 a.u.
Virial Ratio = -1.99994254