(1s 2 2s 1 3d 1 ) 3 D Ne 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
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 | 2.425605 | .96575608 |
| 2 | 3d | 7.944317 | .00402611 |
| 3 | 4d | 5.603550 | .01958310 |
| 4 | 5d | 2.391455 | .02915285 |
| 5 | 5d | 2.149027 | -.00550362 |
| 6 | 5d | 14.853818 | -.00032295 |
| ORB.ENERGY,a.u. | -2.794200 | ||
| NORM | 1.000000 | < R > | 1.443877 | < R2 > | 2.393185 | < 1/R > | .812725 | < 1/R**2 > | .798731 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 8.068118 | .40353231 |
| 2 | 2s | 4.157991 | -.87952208 |
| 3 | 3s | 4.862220 | -.25817987 |
| 4 | 4s | 11.650613 | .02688023 |
| 5 | 3s | 13.716829 | .00916928 |
| 6 | 5s | 4.385463 | -.02013999 |
| 7 | 5s | 24.315059 | .00068396 |
| 8 | 5s | 9.029006 | .00431707 |
| ORB.ENERGY,a.u. | -8.018200 | ||
| NORM | 1.000000 | < R > | .694609 | < R2 > | .563641 | < 1/R > | 2.102623 | < 1/R**2 > | 17.864199 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 9.169986 | .87487296 |
| 2 | 1s | 13.517209 | .12573308 |
| 3 | 2s | 6.642224 | .02787703 |
| 4 | 3s | 8.288278 | -.02933015 |
| 5 | 4s | 20.668722 | .00290698 |
| 6 | 5s | 10.692810 | .00244460 |
| 7 | 5s | 28.621532 | -.00039872 |
| 8 | 3s | 22.964379 | -.00053796 |
| ORB.ENERGY,a.u. | -40.403000 |
| NORM | 1.000000 | < R > | .156123 | < R2 > | .032687 | < 1/R > | 9.676677 | < 1/R**2 > | 188.967864 |
Total Energy= -105.59938256 a.u.
Kinetic Energy= 105.42507972 a.u.
Potential Energy= -211.02446228 a.u.
Virial Ratio = -2.00165333