(2s 1 ) 2 S Z=11 Na 8+
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 | 10.501100 | -0.311530 | 0.969060 |
| 2 | 1s | 18.557200 | -0.004810 | 0.029780 |
| 3 | 2s | 4.646470 | 1.278240 | 0.000470 |
| 4 | 2s | 8.079100 | -0.293320 | 0.005820 |
| ORB.ENERGY,a.u. | -10.996990 | -51.853390 |
| NORM | 1.000006 | 1.000001 | < R > | 0.616961 | 0.141414 | < R2 > | 0.443940 | 0.026805 | < 1/R > | 2.374637 | 10.676227 | < 1/R**2 > | 22.758773 | 229.842673 |
Total Energy= -125.23299751 a.u.
Kinetic Energy= 125.23588249 a.u.
Potential Energy= -250.46888000 a.u.
Virial Ratio = -1.99997696