(2p 2 ) 3 P Z=14 Si 8+
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 | 13.583000 | -0.288710 | 0.957070 |
| 2 | 1s | 22.953600 | -0.005630 | 0.027670 |
| 3 | 2s | 5.674970 | 0.196310 | 0.008730 |
| 4 | 2s | 11.771400 | -0.160650 | 0.021440 |
| 5 | 2s | 5.365820 | 0.948660 | -0.007180 |
| ORB.ENERGY,a.u. | -13.887630 | -79.234810 | |
| NORM | 1.000005 | 0.999990 | < R > | 0.506339 | 0.110785 | < R2 > | 0.300757 | 0.016462 | < 1/R > | 2.886619 | 13.630231 | < 1/R**2 > | 33.852906 | 374.480344 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.752560 | 0.545010 |
| 2 | 2p | 9.220610 | 0.082880 |
| 3 | 2p | 4.914580 | 0.386550 |
| 4 | 2p | 18.449600 | 0.003220 |
| ORB.ENERGY,a.u. | -12.944130 |
| NORM | 1.000011 | < R > | 0.446064 | < R2 > | 0.241925 | < 1/R > | 2.849279 | < 1/R**2 > | 11.058853 |
Total Energy= -251.46135161 a.u.
Kinetic Energy= 251.46094736 a.u.
Potential Energy= -502.92229897 a.u.
Virial Ratio = -2.00000161