(2s 1 ) 2 S Z= 8 O 5+
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 | 7.481970 | -0.292330 | 0.957870 |
| 2 | 1s | 13.283600 | -0.007500 | 0.042780 |
| 3 | 2s | 3.174580 | 1.245180 | 0.000890 |
| 4 | 2s | 5.653720 | -0.261160 | 0.005210 |
| ORB.ENERGY,a.u. | -5.067100 | -25.828120 |
| NORM | 1.000004 | 1.000018 | < R > | 0.894243 | 0.197143 | < R2 > | 0.932731 | 0.052197 | < 1/R > | 1.621232 | 7.677702 | < 1/R**2 > | 10.612396 | 119.244569 |
Total Energy= -64.17898397 a.u.
Kinetic Energy= 64.17919330 a.u.
Potential Energy= -128.35817727 a.u.
Virial Ratio = -1.99999674