(2p 5 ) 2 P Z=12 Mg 3+
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 | 11.868600 | -0.242780 | 0.921490 |
| 2 | 1s | 19.679400 | -0.006000 | 0.028510 |
| 3 | 2s | 4.896910 | 0.450600 | 0.005060 |
| 4 | 2s | 10.595300 | -0.117860 | 0.062160 |
| 5 | 2s | 3.499410 | 0.656070 | -0.001310 |
| ORB.ENERGY,a.u. | -5.499820 | -51.125970 | |
| NORM | 0.999996 | 1.000014 | < R > | 0.669036 | 0.130494 | < R2 > | 0.532995 | 0.022910 | < 1/R > | 2.171643 | 11.603407 | < 1/R**2 > | 19.425002 | 272.056144 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.590310 | 0.629490 |
| 2 | 2p | 6.299850 | 0.258030 |
| 3 | 2p | 2.686770 | 0.156490 |
| 4 | 2p | 13.662600 | 0.007350 |
| ORB.ENERGY,a.u. | -4.138210 |
| NORM | 1.000019 | < R > | 0.639876 | < R2 > | 0.512807 | < 1/R > | 2.054693 | < 1/R**2 > | 5.967951 |
Total Energy= -195.94222624 a.u.
Kinetic Energy= 195.94107178 a.u.
Potential Energy= -391.88329802 a.u.
Virial Ratio = -2.00000589