(2p 6 ) 1 S Z=14 Si 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 | 13.817700 | -0.244080 | 0.913330 |
| 2 | 1s | 21.221700 | -0.010320 | 0.039660 |
| 3 | 2s | 6.006480 | 0.371210 | 0.005960 |
| 4 | 2s | 12.530600 | -0.123390 | 0.057590 |
| 5 | 2s | 4.284800 | 0.739120 | -0.001440 |
| ORB.ENERGY,a.u. | -8.074680 | -70.822760 | |
| NORM | 1.000007 | 0.999996 | < R > | 0.561494 | 0.111420 | < R2 > | 0.374877 | 0.016697 | < 1/R > | 2.595663 | 13.581950 | < 1/R**2 > | 27.789712 | 372.424486 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.445630 | 0.565670 |
| 2 | 2p | 7.617870 | 0.245000 |
| 3 | 2p | 3.435410 | 0.231690 |
| 4 | 2p | 15.879700 | 0.006490 |
| ORB.ENERGY,a.u. | -6.192910 |
| NORM | 0.999991 | < R > | 0.530590 | < R2 > | 0.351875 | < 1/R > | 2.471587 | < 1/R**2 > | 8.608407 |
Total Energy= -285.18018092 a.u.
Kinetic Energy= 285.17845975 a.u.
Potential Energy= -570.35864067 a.u.
Virial Ratio = -2.00000604