(2p 2 ) 3 P Z=12 Mg 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 | 11.602400 | -0.273260 | 0.948030 |
| 2 | 1s | 19.581600 | -0.008090 | 0.032260 |
| 3 | 2s | 4.703820 | 0.479890 | 0.007260 |
| 4 | 2s | 10.263300 | -0.143200 | 0.027000 |
| 5 | 2s | 4.287440 | 0.645510 | -0.005330 |
| ORB.ENERGY,a.u. | -7.052662 | -46.234850 | |
| NORM | 0.999991 | 1.000000 | < R > | 0.609703 | 0.129916 | < R2 > | 0.436826 | 0.022658 | < 1/R > | 2.386616 | 11.634916 | < 1/R**2 > | 23.170891 | 273.189035 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.666960 | 0.563860 |
| 2 | 2p | 7.550040 | 0.101980 |
| 3 | 2p | 3.937260 | 0.351740 |
| 4 | 2p | 15.505800 | 0.003930 |
| ORB.ENERGY,a.u. | -8.306090 |
| NORM | 0.999998 | < R > | 0.544388 | < R2 > | 0.361418 | < 1/R > | 2.343411 | < 1/R**2 > | 7.516617 |
Total Energy= -179.99954680 a.u.
Kinetic Energy= 179.99815693 a.u.
Potential Energy= -359.99770373 a.u.
Virial Ratio = -2.00000772