(2s 2 ) 1 S Z= 7 N 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2s - electron | 1s - electron | |
| 1 | 1s | 6.451000 | -0.253780 | 0.949540 |
| 2 | 1s | 11.387000 | -0.012830 | 0.053740 |
| 3 | 2s | 2.503710 | 0.860160 | 0.006160 |
| 4 | 2s | 5.531220 | -0.137470 | 0.002300 |
| 5 | 2s | 2.256230 | 0.262080 | -0.004860 |
| ORB.ENERGY,a.u. | -2.766730 | -18.120140 |
| NORM | 1.000004 | 1.000009 | < R > | 1.111963 | 0.227008 | < R2 > | 1.450690 | 0.069264 | < 1/R > | 1.286623 | 6.675803 | < 1/R**2 > | 6.657287 | 90.309282 |
Total Energy= -51.08264610 a.u.
Kinetic Energy= 51.08256880 a.u.
Potential Energy= -102.16521490 a.u.
Virial Ratio = -2.00000151