(1s 2 2s 2 4s 1 ) 2 S C +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2040.
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 | 4s- electron | |
| 1 | 1s | 5.541432 | .05205276 |
| 2 | 2s | .887950 | -.76606236 |
| 3 | 3s | .847567 | 1.69049442 |
| 4 | 4s | .603896 | -1.59102763 |
| 5 | 5s | 1.897310 | .10695742 |
| 6 | 4s | 4.341439 | -.07495838 |
| 7 | 5s | 5.380809 | .02196165 |
| 8 | 4s | 15.705668 | -.00025267 |
| ORB.ENERGY,a.u. | -.175930 | ||
| NORM | 1.000003 | < R > | 8.593666 | < R2 > | 82.910177 | < 1/R > | .159217 | < 1/R**2 > | .180941 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.452036 | .26857800 |
| 2 | 2s | 1.814671 | -.74706753 |
| 3 | 3s | 2.999034 | -.28293415 |
| 4 | 4s | 8.024813 | .01301972 |
| 5 | 5s | 2.679674 | -.03720907 |
| 6 | 3s | 8.676941 | .00627748 |
| 7 | 5s | 2.148158 | .01198698 |
| 8 | 5s | .541180 | .00036253 |
| 9 | 2s | 28.082228 | .00001894 |
| ORB.ENERGY,a.u. | -1.515700 | ||
| NORM | 1.000000 | < R > | 1.373341 | < R2 > | 2.219853 | < 1/R > | 1.033257 | < 1/R**2 > | 4.275637 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 5.203144 | .71562345 |
| 2 | 1s | 8.162244 | .23030845 |
| 3 | 2s | 6.405918 | .08089964 |
| 4 | 3s | 6.880765 | -.01386398 |
| 5 | 4s | 11.040475 | .00539264 |
| 6 | 5s | 7.338888 | -.00203891 |
| 7 | 3s | 22.908304 | -.00008209 |
| ORB.ENERGY,a.u. | -12.290000 |
| NORM | 1.000000 | < R > | .267423 | < R2 > | .096260 | < 1/R > | 5.677017 | < 1/R**2 > | 65.449262 |
Total Energy= -36.58439621 a.u.
Kinetic Energy= 36.58439878 a.u.
Potential Energy= -73.16879499 a.u.
Virial Ratio = -1.99999993