(2s 1 ) 2 S Z=16 S 13+
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 | 15.548000 | -0.329490 | 0.980800 |
| 2 | 1s | 28.436800 | -0.000900 | 0.016560 |
| 3 | 2s | 7.110330 | 1.316520 | 0.000060 |
| 4 | 2s | 11.980500 | -0.329570 | 0.006380 |
| ORB.ENERGY,a.u. | -25.881660 | -100.555860 |
| NORM | 0.999993 | 1.000007 | < R > | 0.407118 | 0.096120 | < R2 > | 0.193302 | 0.012363 | < 1/R > | 3.627314 | 15.675025 | < 1/R**2 > | 53.001136 | 494.191071 |
Total Energy= -271.99379062 a.u.
Kinetic Energy= 271.99644325 a.u.
Potential Energy= -543.99023387 a.u.
Virial Ratio = -1.99999025