(2s 2 ) 1 S Z=10 Ne 6+
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 | 9.499560 | -0.289550 | 0.964940 |
| 2 | 1s | 16.882800 | -0.006670 | 0.032980 |
| 3 | 2s | 3.905090 | 1.177500 | 0.000140 |
| 4 | 2s | 7.821560 | -0.192520 | 0.007470 |
| ORB.ENERGY,a.u. | -7.490710 | -40.539800 |
| NORM | 0.999999 | 1.000011 | < R > | 0.711791 | 0.156177 | < R2 > | 0.592614 | 0.032703 | < 1/R > | 2.040586 | 9.673067 | < 1/R**2 > | 16.790542 | 188.851716 |
Total Energy= -110.11188613 a.u.
Kinetic Energy= 110.11101617 a.u.
Potential Energy= -220.22290230 a.u.
Virial Ratio = -2.00000790