(2p 6 ) 1 S Z=12 Mg 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 | 11.447300 | -0.226460 | 0.898220 |
| 2 | 1s | 17.002700 | -0.019560 | 0.076340 |
| 3 | 2s | 4.974550 | 0.438980 | 0.006750 |
| 4 | 2s | 10.704300 | -0.107680 | 0.032630 |
| 5 | 2s | 3.307790 | 0.669510 | -0.001430 |
| ORB.ENERGY,a.u. | -4.482960 | -49.768800 | |
| NORM | 0.999995 | 0.999990 | < R > | 0.690353 | 0.130594 | < R2 > | 0.570886 | 0.022956 | < 1/R > | 2.107153 | 11.597758 | < 1/R**2 > | 18.370181 | 271.837908 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.405540 | 0.554960 |
| 2 | 2p | 6.050910 | 0.283640 |
| 3 | 2p | 2.446510 | 0.216060 |
| 4 | 2p | 12.588600 | 0.010210 |
| ORB.ENERGY,a.u. | -3.006170 |
| NORM | 0.999998 | < R > | 0.680907 | < R2 > | 0.588536 | < 1/R > | 1.958754 | < 1/R**2 > | 5.501172 |
Total Energy= -198.82968743 a.u.
Kinetic Energy= 198.82909249 a.u.
Potential Energy= -397.65877992 a.u.
Virial Ratio = -2.00000299