(1s 2 3d 1 ) 2 D N 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 3d- electron | |
| 1 | 3d | 1.668808 | 1.00490907 |
| 2 | 3d | 7.872458 | .00055453 |
| 3 | 4d | 2.322651 | -.00504208 |
| ORB.ENERGY,a.u. | -1.389700 | ||
| NORM | 1.000000 | < R > | 2.098013 | < R2 > | 5.031429 | < 1/R > | .556299 | < 1/R**2 > | .371677 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 6.261899 | .70809016 |
| 2 | 1s | 9.244396 | .23309165 |
| 3 | 2s | 7.093449 | .08397888 |
| 4 | 3s | 7.239988 | -.01458659 |
| 5 | 4s | 12.574502 | .00508669 |
| 6 | 5s | 53.918148 | -.00002126 |
| 7 | 5s | 7.173413 | -.00034542 |
| ORB.ENERGY,a.u. | -19.633000 |
| NORM | 1.000000 | < R > | .226486 | < R2 > | .068898 | < 1/R > | 6.687257 | < 1/R**2 > | 90.564220 |
Total Energy= -46.12997871 a.u.
Kinetic Energy= 46.12574890 a.u.
Potential Energy= -92.25572761 a.u.
Virial Ratio = -2.00009170