(2p 5 ) 2 P Z=14 Si 5+
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 | 13.796800 | -0.264110 | 0.937030 |
| 2 | 1s | 22.932100 | -0.003340 | 0.025530 |
| 3 | 2s | 5.977660 | 0.376150 | 0.004460 |
| 4 | 2s | 12.077700 | -0.128790 | 0.047380 |
| 5 | 2s | 4.495000 | 0.742110 | -0.001270 |
| ORB.ENERGY,a.u. | -9.401370 | -72.675320 | |
| NORM | 0.999993 | 0.999988 | < R > | 0.546887 | 0.111304 | < R2 > | 0.354195 | 0.016653 | < 1/R > | 2.664958 | 13.590311 | < 1/R**2 > | 29.179526 | 372.793738 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.711790 | 0.603160 |
| 2 | 2p | 7.939360 | 0.210260 |
| 3 | 2p | 3.740480 | 0.221390 |
| 4 | 2p | 16.726400 | 0.004920 |
| ORB.ENERGY,a.u. | -7.687180 |
| NORM | 1.000006 | < R > | 0.506436 | < R2 > | 0.317851 | < 1/R > | 2.565207 | < 1/R**2 > | 9.182149 |
Total Energy= -279.10030528 a.u.
Kinetic Energy= 279.09943767 a.u.
Potential Energy= -558.19974295 a.u.
Virial Ratio = -2.00000311