(2p 3 ) 4 S Z=11 Na 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 | 10.571300 | -0.261620 | 0.944740 |
| 2 | 1s | 17.855200 | -0.006500 | 0.036260 |
| 3 | 2s | 4.921920 | 0.260740 | 0.004920 |
| 4 | 2s | 9.154290 | -0.133190 | 0.025940 |
| 5 | 2s | 3.595740 | 0.864220 | -0.001450 |
| ORB.ENERGY,a.u. | -5.913950 | -44.579440 | |
| NORM | 0.999996 | 0.999995 | < R > | 0.703104 | 0.142448 | < R2 > | 0.584334 | 0.027279 | < 1/R > | 2.061907 | 10.625403 | < 1/R**2 > | 17.380420 | 228.139069 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.903170 | 0.549800 |
| 2 | 2p | 6.349380 | 0.151020 |
| 3 | 2p | 3.130710 | 0.326120 |
| 4 | 2p | 13.453900 | 0.005490 |
| ORB.ENERGY,a.u. | -5.139260 |
| NORM | 0.999984 | < R > | 0.644335 | < R2 > | 0.510974 | < 1/R > | 2.001075 | < 1/R**2 > | 5.548670 |
Total Energy= -153.85457350 a.u.
Kinetic Energy= 153.85168795 a.u.
Potential Energy= -307.70626144 a.u.
Virial Ratio = -2.00001876