(3p 4 ) 3 P Z=18 Ar 2+
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 | 1s - electron | 2s - electron | 3s - electron | |
| 1 | 1s | 17.209500 | 0.923270 | -0.276890 | -0.093940 |
| 2 | 1s | 25.050000 | 0.068090 | -0.011120 | -0.002500 |
| 3 | 2s | 7.526480 | 0.008290 | 0.853530 | 0.304830 |
| 4 | 2s | 15.612400 | 0.011080 | -0.126350 | -0.043770 |
| 5 | 3s | 3.235520 | 0.001050 | 0.008400 | -0.661270 |
| 6 | 3s | 2.275340 | -0.000530 | -0.001610 | -0.479030 |
| 7 | 3s | 6.587550 | -0.003540 | 0.294070 | 0.204880 |
| ORB.ENERGY,a.u. | -119.739770 | -13.423860 | -2.189350 | |
| NORM | 1.000002 | 1.000007 | 0.999996 | < R > | 0.086097 | 0.411771 | 1.342300 | < R2 > | 0.009958 | 0.200652 | 2.069065 | < 1/R > | 17.554062 | 3.559481 | 1.017786 | < 1/R**2 > | 621.194224 | 52.091732 | 6.078529 |
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2p - electron | 3p - electron | |
| 1 | 2p | 7.830360 | 0.694570 | -0.226730 |
| 2 | 2p | 14.041900 | 0.051990 | -0.015060 |
| 3 | 3p | 2.946870 | 0.010190 | 0.603460 |
| 4 | 3p | 1.971570 | -0.002000 | 0.489120 |
| 5 | 3p | 6.255190 | 0.311390 | -0.116420 |
| ORB.ENERGY,a.u. | -10.669850 | -1.567390 |
| NORM | 1.000002 | 0.999996 | < R > | 0.375264 | 1.472826 | < R2 > | 0.174316 | 2.528428 | < 1/R > | 3.450745 | 0.909875 | < 1/R**2 > | 16.533027 | 1.823610 |
Total Energy= -525.30494340 a.u.
Kinetic Energy= 525.30424198 a.u.
Potential Energy= -1050.60918538 a.u.
Virial Ratio = -2.00000134