(2p 1 ) 2 P Z=14 Si 9+
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 | 13.510000 | -0.317390 | 0.966010 |
| 2 | 1s | 23.076400 | 0.003610 | 0.027500 |
| 3 | 2s | 5.562640 | 1.166270 | 0.000340 |
| 4 | 2s | 11.198700 | -0.167220 | 0.011750 |
| ORB.ENERGY,a.u. | -15.556870 | -81.782680 | |
| NORM | 1.000007 | 0.999993 | < R > | 0.496886 | 0.110544 | < R2 > | 0.289409 | 0.016375 | < 1/R > | 2.950554 | 13.649343 | < 1/R**2 > | 35.257155 | 375.297752 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.013000 | 0.467400 |
| 2 | 2p | 9.691200 | 0.056780 |
| 3 | 2p | 5.317990 | 0.485500 |
| 4 | 2p | 18.512500 | 0.003000 |
| ORB.ENERGY,a.u. | -14.770660 |
| NORM | 1.000008 | < R > | 0.430809 | < R2 > | 0.224761 | < 1/R > | 2.936448 | < 1/R**2 > | 11.682611 |
Total Energy= -238.55488383 a.u.
Kinetic Energy= 238.24661708 a.u.
Potential Energy= -476.80150091 a.u.
Virial Ratio = -2.00129390