(1s 2 2s 2 2p 2 4p 1 ) 2 D O +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2241.
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 | 2.292934 | .09866214 |
| 2 | 3p | .629237 | -1.18264278 |
| 3 | 4p | .590556 | 1.96038889 |
| 4 | 5p | 1.633866 | -.11449944 |
| 5 | 2p | 5.366046 | .01222704 |
| 6 | 5p | 1.162678 | -.19500965 |
| 7 | 5p | 8.245989 | .00214302 |
| 8 | 5p | .443347 | .00437688 |
| ORB.ENERGY,a.u. | -.162390 | ||
| NORM | .999997 | < R > | 8.843097 | < R2 > | 88.147218 | < 1/R > | .146196 | < 1/R**2 > | .046223 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.268013 | .76530585 |
| 2 | 2p | 4.033386 | .23929509 |
| 3 | 2p | 9.794917 | .00638572 |
| 4 | 3p | .802270 | -.05473981 |
| 5 | 4p | .834305 | .03375356 |
| 6 | 4p | 4.108060 | .02225614 |
| 7 | 3p | 1.496577 | .02374441 |
| 8 | 5p | 38.411306 | .00003197 |
| 9 | 5p | .620836 | .02466943 |
| ORB.ENERGY,a.u. | -1.820300 | ||
| NORM | 1.000000 | < R > | .983128 | < R2 > | 1.232202 | < 1/R > | 1.322864 | < 1/R**2 > | 2.444908 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.682431 | .31100853 |
| 2 | 2s | 2.921361 | -.84282860 |
| 3 | 3s | 2.523068 | -.26506842 |
| 4 | 4s | 9.702513 | .01813562 |
| 5 | 3s | 11.179686 | .00712646 |
| 6 | 5s | 2.636235 | -.00631454 |
| 7 | 5s | 19.804327 | .00060150 |
| ORB.ENERGY,a.u. | -1.469000 | ||
| NORM | 1.000000 | < R > | 1.034789 | < R2 > | 1.270741 | < 1/R > | 1.387198 | < 1/R**2 > | 7.830919 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 2.317450 | .00423690 |
| 2 | 1s | 7.340578 | .73684579 |
| 3 | 1s | 10.790247 | .19543228 |
| 4 | 2s | 7.733023 | .09949763 |
| 5 | 3s | 8.864047 | -.02278717 |
| 6 | 4s | 15.073243 | .00461991 |
| 7 | 5s | 3.919981 | -.00073539 |
| ORB.ENERGY,a.u. | -20.744000 |
| NORM | 1.000000 | < R > | .198225 | < R2 > | .052893 | < 1/R > | 7.650252 | < 1/R**2 > | 118.568231 |
Total Energy= -73.26458412 a.u.
Kinetic Energy= 73.26257909 a.u.
Potential Energy= -146.52716322 a.u.
Virial Ratio = -2.00002737