(1s 2 2s 2 4d 1 ) 2 D O 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2242.
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 | 4d- electron | |
| 1 | 3d | 1.203007 | 1.19583665 |
| 2 | 4d | .997572 | -1.70624232 |
| 3 | 3d | 2.784927 | .04715845 |
| 4 | 5d | 4.038463 | -.00721678 |
| 5 | 4d | 18.307552 | .00005955 |
| 6 | 5d | .780283 | .00657132 |
| ORB.ENERGY,a.u. | -.515040 | ||
| NORM | 1.000001 | < R > | 5.057353 | < R2 > | 29.342036 | < 1/R > | .263938 | < 1/R**2 > | .116051 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 6.987903 | .32283596 |
| 2 | 2s | 2.868112 | -.75209265 |
| 3 | 3s | 4.063106 | -.28940738 |
| 4 | 4s | 12.050565 | .00435564 |
| 5 | 5s | 3.700211 | -.04655166 |
| 6 | 3s | 8.501586 | .01533615 |
| 7 | 5s | 52.225321 | -.00001414 |
| ORB.ENERGY,a.u. | -3.798300 | ||
| NORM | 1.000000 | < R > | .938116 | < R2 > | 1.031495 | < 1/R > | 1.534857 | < 1/R**2 > | 9.490843 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.339620 | .73230524 |
| 2 | 1s | 10.647658 | .20418433 |
| 3 | 2s | 7.612992 | .09899559 |
| 4 | 3s | 8.492953 | -.02364063 |
| 5 | 4s | 15.204183 | .00449270 |
| 6 | 5s | 9.542251 | -.00176117 |
| ORB.ENERGY,a.u. | -24.137000 |
| NORM | 1.000000 | < R > | .197201 | < R2 > | .052218 | < 1/R > | 7.674665 | < 1/R**2 > | 119.145244 |
Total Energy= -68.77449170 a.u.
Kinetic Energy= 68.77275065 a.u.
Potential Energy= -137.54724235 a.u.
Virial Ratio = -2.00002532