(1s 2 ) 1 S Z= 6 C 4+
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 | 1s- electron | |
| 1 | 1s | 5.447260 | 0.944280 |
| 2 | 1s | 9.804250 | 0.063820 |
| 3 | 1s | 14.614600 | -0.001250 |
| ORB.ENERGY,a.u. | -14.416900 |
| NORM | 1.000006 | < R > | 0.266758 | < R2 > | 0.095697 | < 1/R > | 5.687514 | < 1/R**2 > | 65.658018 |
Total Energy= -32.36136834 a.u.
Kinetic Energy= 32.36135223 a.u.
Potential Energy= -64.72272058 a.u.
Virial Ratio = -2.00000050