(2s 2 ) 1 S Z=13 Al 9+
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 | 12.554500 | -0.307510 | 0.975430 |
| 2 | 1s | 23.161300 | -0.003180 | 0.020140 |
| 3 | 2s | 5.373660 | 1.216800 | -0.000260 |
| 4 | 2s | 10.153200 | -0.231670 | 0.009350 |
| ORB.ENERGY,a.u. | -14.468080 | -71.965790 |
| NORM | 0.999996 | 1.000003 | < R > | 0.524261 | 0.119020 | < R2 > | 0.321169 | 0.018969 | < 1/R > | 2.792525 | 12.671505 | < 1/R**2 > | 31.432499 | 323.398924 |
Total Energy= -191.64424342 a.u.
Kinetic Energy= 191.64428784 a.u.
Potential Energy= -383.28853126 a.u.
Virial Ratio = -1.99999977