(2s 1 ) 2 S Z=14 Si 11+
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 | 13.539500 | -0.325020 | 0.977830 |
| 2 | 1s | 24.632600 | -0.001450 | 0.019610 |
| 3 | 2s | 6.130700 | 1.308680 | 0.000090 |
| 4 | 2s | 10.368800 | -0.321950 | 0.006740 |
| ORB.ENERGY,a.u. | -19.177670 | -86.880130 |
| NORM | 1.000004 | 1.000000 | < R > | 0.471177 | 0.110244 | < R2 > | 0.258900 | 0.016272 | < 1/R > | 3.126450 | 13.675289 | < 1/R**2 > | 39.399423 | 376.449334 |
Total Energy= -206.53844611 a.u.
Kinetic Energy= 206.53946409 a.u.
Potential Energy= -413.07791020 a.u.
Virial Ratio = -1.99999507