(2s 2 ) 1 S Z= 8 O 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 | 7.477680 | -0.268870 | 0.956380 |
| 2 | 1s | 13.268400 | -0.010030 | 0.043630 |
| 3 | 2s | 2.956960 | 0.973810 | 0.006600 |
| 4 | 2s | 6.301000 | -0.157500 | 0.005530 |
| 5 | 2s | 2.769710 | 0.167910 | -0.005690 |
| ORB.ENERGY,a.u. | -4.090720 | -24.592100 |
| NORM | 1.000010 | 0.999993 | < R > | 0.935936 | 0.197197 | < R2 > | 1.026172 | 0.052214 | < 1/R > | 1.538322 | 7.674619 | < 1/R**2 > | 9.532942 | 119.157584 |
Total Energy= -68.25743620 a.u.
Kinetic Energy= 68.25755607 a.u.
Potential Energy= -136.51499227 a.u.
Virial Ratio = -1.99999824