(2p 3 ) 4 S Z=12 Mg 5+
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 | 11.691200 | -0.269320 | 0.943980 |
| 2 | 1s | 19.818400 | -0.004070 | 0.028120 |
| 3 | 2s | 5.308190 | 0.262070 | 0.001350 |
| 4 | 2s | 9.998600 | -0.141650 | 0.037860 |
| 5 | 2s | 4.072410 | 0.867120 | 0.000010 |
| ORB.ENERGY,a.u. | -7.791100 | -54.336090 | |
| NORM | 1.000010 | 0.999995 | < R > | 0.628894 | 0.130164 | < R2 > | 0.466511 | 0.022766 | < 1/R > | 2.311047 | 11.621090 | < 1/R**2 > | 21.815210 | 272.680821 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.444050 | 0.524650 |
| 2 | 2p | 7.108360 | 0.140140 |
| 3 | 2p | 3.643210 | 0.358830 |
| 4 | 2p | 14.978800 | 0.004890 |
| ORB.ENERGY,a.u. | -6.915210 |
| NORM | 0.999988 | < R > | 0.569375 | < R2 > | 0.397707 | < 1/R > | 2.255795 | < 1/R**2 > | 7.018633 |
Total Energy= -186.85982725 a.u.
Kinetic Energy= 186.85995766 a.u.
Potential Energy= -373.71978491 a.u.
Virial Ratio = -1.99999930