(2s 1 ) 2 S Z= 6 C 3+
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 | 5.493120 | -0.261100 | 0.945680 |
| 2 | 1s | 9.924270 | -0.012240 | 0.054480 |
| 3 | 2s | 2.178260 | 1.187590 | 0.000830 |
| 4 | 2s | 4.192580 | -0.209320 | 0.008100 |
| ORB.ENERGY,a.u. | -2.365000 | -13.480020 |
| NORM | 0.999995 | 0.999999 | < R > | 1.280186 | 0.267336 | < R2 > | 1.913302 | 0.096224 | < 1/R > | 1.116972 | 5.679334 | < 1/R**2 > | 5.025445 | 65.508335 |
Total Energy= -34.72600670 a.u.
Kinetic Energy= 34.72684950 a.u.
Potential Energy= -69.45285620 a.u.
Virial Ratio = -1.99997573