(1s 2 ) 1 S Z=16 S 14+
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 | 1s- electron | |
| 1 | 1s | 15.449200 | 0.979730 |
| 2 | 1s | 27.784300 | 0.024370 |
| 3 | 1s | 37.827100 | -0.001650 |
| ORB.ENERGY,a.u. | -118.166670 |
| NORM | 1.000015 | < R > | 0.096006 | < R2 > | 0.012327 | < 1/R > | 15.687728 | < 1/R**2 > | 494.818736 |
Total Energy= -246.11462205 a.u.
Kinetic Energy= 246.11463688 a.u.
Potential Energy= -492.22925894 a.u.
Virial Ratio = -1.99999994