(2p 4 ) 3 P Z=14 Si 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 | 13.728800 | -0.271610 | 0.945310 |
| 2 | 1s | 23.207700 | -0.004160 | 0.024810 |
| 3 | 2s | 6.468470 | 0.208240 | 0.004040 |
| 4 | 2s | 11.950000 | -0.141460 | 0.038290 |
| 5 | 2s | 4.844810 | 0.919760 | -0.001050 |
| ORB.ENERGY,a.u. | -10.810250 | -74.688080 | |
| NORM | 0.999998 | 1.000001 | < R > | 0.532847 | 0.111165 | < R2 > | 0.334999 | 0.016601 | < 1/R > | 2.736544 | 13.601120 | < 1/R**2 > | 30.656393 | 373.250312 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.996150 | 0.591240 |
| 2 | 2p | 8.243850 | 0.178700 |
| 3 | 2p | 4.182550 | 0.257780 |
| 4 | 2p | 18.492000 | 0.003380 |
| ORB.ENERGY,a.u. | -9.341930 |
| NORM | 1.000004 | < R > | 0.483981 | < R2 > | 0.288072 | < 1/R > | 2.661280 | < 1/R**2 > | 9.792935 |
Total Energy= -271.61640185 a.u.
Kinetic Energy= 271.61770721 a.u.
Potential Energy= -543.23410907 a.u.
Virial Ratio = -1.99999519