(2s 2 ) 1 S Z= 9 F 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 | 8.489130 | -0.279450 | 0.958550 |
| 2 | 1s | 14.876600 | -0.008760 | 0.039450 |
| 3 | 2s | 3.415410 | 1.159750 | 0.000120 |
| 4 | 2s | 7.074680 | -0.175680 | 0.007970 |
| ORB.ENERGY,a.u. | -5.665460 | -32.065440 |
| NORM | 0.999992 | 1.000005 | < R > | 0.808450 | 0.174309 | < R2 > | 0.764957 | 0.040765 | < 1/R > | 1.789617 | 8.673827 | < 1/R**2 > | 12.911614 | 151.999354 |
Total Energy= -87.93429361 a.u.
Kinetic Energy= 87.93539167 a.u.
Potential Energy= -175.86968528 a.u.
Virial Ratio = -1.99998751