(2s 1 ) 2 S Z= 7 N 4+
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 | 6.518690 | -0.279290 | 0.955380 |
| 2 | 1s | 11.882100 | -0.008400 | 0.042290 |
| 3 | 2s | 2.677220 | 1.220210 | 0.000270 |
| 4 | 2s | 4.918200 | -0.239910 | 0.010200 |
| ORB.ENERGY,a.u. | -3.590860 | -19.153660 |
| NORM | 1.000013 | 0.999999 | < R > | 1.052597 | 0.226937 | < R2 > | 1.292691 | 0.069244 | < 1/R > | 1.369475 | 6.678385 | < 1/R**2 > | 7.568630 | 90.377323 |
Total Energy= -48.32683122 a.u.
Kinetic Energy= 48.32822595 a.u.
Potential Energy= -96.65505717 a.u.
Virial Ratio = -1.99997114