(2p 1 ) 2 P Z= 9 F 4+
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 | 8.544530 | -0.265940 | 0.950570 |
| 2 | 1s | 14.971000 | -0.007660 | 0.037810 |
| 3 | 2s | 3.561780 | 0.411730 | 0.002850 |
| 4 | 2s | 7.283450 | -0.142540 | 0.019200 |
| 5 | 2s | 3.054800 | 0.716960 | -0.001710 |
| ORB.ENERGY,a.u. | -4.668490 | -30.576760 | |
| NORM | 1.000006 | 0.999995 | < R > | 0.842904 | 0.174824 | < R2 > | 0.835148 | 0.041062 | < 1/R > | 1.712436 | 8.657549 | < 1/R**2 > | 11.881524 | 151.566276 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.406390 | 0.529230 |
| 2 | 2p | 5.558200 | 0.084220 |
| 3 | 2p | 2.799940 | 0.403930 |
| 4 | 2p | 11.459200 | 0.005300 |
| ORB.ENERGY,a.u. | -4.215920 |
| NORM | 0.999985 | < R > | 0.765545 | < R2 > | 0.715124 | < 1/R > | 1.668117 | < 1/R**2 > | 3.817330 |
Total Energy= -92.12644755 a.u.
Kinetic Energy= 92.12609667 a.u.
Potential Energy= -184.25254422 a.u.
Virial Ratio = -2.00000381