(2p 1 ) 2 P Z=12 Mg 7+
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 | 11.513000 | -0.291470 | 0.962570 |
| 2 | 1s | 19.935100 | -0.005460 | 0.030480 |
| 3 | 2s | 4.857170 | 0.224620 | 0.009060 |
| 4 | 2s | 9.721440 | -0.172600 | 0.012020 |
| 5 | 2s | 4.618250 | 0.934640 | -0.007780 |
| ORB.ENERGY,a.u. | -10.447550 | -58.285280 | |
| NORM | 1.000005 | 0.999991 | < R > | 0.591697 | 0.129619 | < R2 > | 0.410198 | 0.022532 | < 1/R > | 2.463707 | 11.651666 | < 1/R**2 > | 24.581452 | 273.803198 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.078570 | 0.434150 |
| 2 | 2p | 8.192860 | 0.058060 |
| 3 | 2p | 4.330190 | 0.519710 |
| 4 | 2p | 15.890800 | 0.003550 |
| ORB.ENERGY,a.u. | -9.790610 |
| NORM | 0.999999 | < R > | 0.521786 | < R2 > | 0.330402 | < 1/R > | 2.430696 | < 1/R**2 > | 8.032366 |
Total Energy= -171.73176150 a.u.
Kinetic Energy= 171.72929862 a.u.
Potential Energy= -343.46106012 a.u.
Virial Ratio = -2.00001434