(2p 4 ) 3 P Z=12 Mg 4+
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 | 11.704100 | -0.259860 | 0.940670 |
| 2 | 1s | 19.723400 | -0.004290 | 0.028790 |
| 3 | 2s | 5.550120 | 0.265060 | 0.002340 |
| 4 | 2s | 10.005900 | -0.138230 | 0.040560 |
| 5 | 2s | 3.860330 | 0.864430 | 0.000030 |
| ORB.ENERGY,a.u. | -6.603700 | -52.649690 | |
| NORM | 0.999995 | 1.000006 | < R > | 0.648477 | 0.130351 | < R2 > | 0.498130 | 0.022847 | < 1/R > | 2.239928 | 11.611042 | < 1/R**2 > | 20.579504 | 272.322283 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.926110 | 0.615520 |
| 2 | 2p | 6.653050 | 0.211850 |
| 3 | 2p | 3.154710 | 0.206950 |
| 4 | 2p | 14.901600 | 0.005000 |
| ORB.ENERGY,a.u. | -5.423910 |
| NORM | 1.000008 | < R > | 0.603322 | < R2 > | 0.450828 | < 1/R > | 2.152617 | < 1/R**2 > | 6.468102 |
Total Energy= -191.98362681 a.u.
Kinetic Energy= 191.98435116 a.u.
Potential Energy= -383.96797797 a.u.
Virial Ratio = -1.99999623