(2p 1 ) 2 P Z=10 Ne 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 | 9.525240 | -0.274650 | 0.954880 |
| 2 | 1s | 16.575100 | -0.007680 | 0.035780 |
| 3 | 2s | 3.993220 | 0.287610 | 0.005630 |
| 4 | 2s | 8.192670 | -0.149340 | 0.015540 |
| 5 | 2s | 3.605400 | 0.846930 | -0.004110 |
| ORB.ENERGY,a.u. | -6.344060 | -37.239260 | |
| NORM | 0.999974 | 1.000003 | < R > | 0.738186 | 0.156643 | < R2 > | 0.639542 | 0.032941 | < 1/R > | 1.962763 | 9.654341 | < 1/R**2 > | 15.609640 | 188.279074 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.021950 | 0.447620 |
| 2 | 2p | 6.492890 | 0.069470 |
| 3 | 2p | 3.339070 | 0.497960 |
| 4 | 2p | 12.923300 | 0.004550 |
| ORB.ENERGY,a.u. | -5.823330 |
| NORM | 0.999985 | < R > | 0.662009 | < R2 > | 0.533515 | < 1/R > | 1.923355 | < 1/R**2 > | 5.055480 |
Total Energy= -115.91062753 a.u.
Kinetic Energy= 115.88928516 a.u.
Potential Energy= -231.79991269 a.u.
Virial Ratio = -2.00018416