(1s 2 2s 1 4s 1 ) 3 S N 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3040.
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 | 5.946743 | .09359714 |
| 2 | 2s | 1.239814 | -1.44639225 |
| 3 | 3s | 1.164860 | 4.02569152 |
| 4 | 4s | 1.112008 | -3.36019354 |
| 5 | 5s | 2.378430 | .15140290 |
| 6 | 4s | 4.821634 | -.05208220 |
| 7 | 5s | 15.705865 | .00052543 |
| 8 | 5s | .850587 | -.00929380 |
| ORB.ENERGY,a.u. | -.586600 | ||
| NORM | 1.000000 | < R > | 5.144498 | < R2 > | 29.689026 | < 1/R > | .275214 | < 1/R**2 > | .578794 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.890660 | .34924436 |
| 2 | 2s | 2.636407 | -.85730357 |
| 3 | 3s | 3.314334 | -.23955983 |
| 4 | 4s | 7.013899 | .03870973 |
| 5 | 3s | 8.764235 | .01620204 |
| 6 | 5s | 6.905204 | -.01491154 |
| 7 | 4s | 2.834058 | -.01404621 |
| 8 | 5s | 15.132433 | .00118467 |
| 9 | 2s | 41.337339 | .00000864 |
| ORB.ENERGY,a.u. | -3.345200 | ||
| NORM | 1.000000 | < R > | 1.052434 | < R2 > | 1.292649 | < 1/R > | 1.370602 | < 1/R**2 > | 7.584996 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 6.270285 | .89220662 |
| 2 | 1s | 9.976744 | .11465448 |
| 3 | 2s | 4.505376 | .02149333 |
| 4 | 3s | 7.260023 | -.02225769 |
| 5 | 4s | 12.799073 | .00485714 |
| 6 | 5s | 6.717675 | -.00654354 |
| 7 | 3s | 24.005211 | -.00009697 |
| 8 | 4s | .695926 | .00024110 |
| ORB.ENERGY,a.u. | -17.948000 |
| NORM | 1.000000 | < R > | .226985 | < R2 > | .069278 | < 1/R > | 6.677425 | < 1/R**2 > | 90.346828 |
Total Energy= -48.90849752 a.u.
Kinetic Energy= 48.91324933 a.u.
Potential Energy= -97.82174684 a.u.
Virial Ratio = -1.99990285