(2s 2 ) 1 S Z= 6 C 2+
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 | 5.438060 | -0.234110 | 0.941140 |
| 2 | 1s | 9.624560 | -0.015340 | 0.064830 |
| 3 | 2s | 2.051790 | 0.818290 | 0.004530 |
| 4 | 2s | 4.727680 | -0.117360 | 0.000330 |
| 5 | 2s | 1.722210 | 0.285400 | -0.003130 |
| ORB.ENERGY,a.u. | -1.694040 | -12.650640 |
| NORM | 1.000009 | 1.000010 | < R > | 1.371967 | 0.267410 | < R2 > | 2.214758 | 0.096244 | < 1/R > | 1.034139 | 5.677258 | < 1/R**2 > | 4.283678 | 65.460307 |
Total Energy= -36.40877295 a.u.
Kinetic Energy= 36.40869567 a.u.
Potential Energy= -72.81746862 a.u.
Virial Ratio = -2.00000212