(2p 6 ) 1 S Z= 9 F -
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 | 8.936900 | -0.200220 | 0.893080 |
| 2 | 1s | 14.849900 | -0.008520 | 0.034980 |
| 3 | 2s | 3.277830 | 0.626750 | 0.004460 |
| 4 | 2s | 8.103010 | -0.098090 | 0.088840 |
| 5 | 2s | 1.851590 | 0.484320 | -0.000550 |
| ORB.ENERGY,a.u. | -1.074440 | -25.829520 | |
| NORM | 0.999991 | 1.000000 | < R > | 1.035349 | 0.175755 | < R2 > | 1.317537 | 0.041618 | < 1/R > | 1.411188 | 8.630160 | < 1/R**2 > | 8.292136 | 150.842553 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.075370 | 0.470390 |
| 2 | 2p | 3.933420 | 0.308420 |
| 3 | 2p | 1.466030 | 0.098850 |
| 4 | 2p | 0.956830 | 0.247050 |
| 5 | 2p | 8.329500 | 0.016860 |
| ORB.ENERGY,a.u. | -0.180850 |
| NORM | 1.000011 | < R > | 1.255316 | < R2 > | 2.206820 | < 1/R > | 1.161862 | < 1/R**2 > | 2.081467 |
Total Energy= -99.45935852 a.u.
Kinetic Energy= 99.45876952 a.u.
Potential Energy= -198.91812803 a.u.
Virial Ratio = -2.00000592