(2p 1 ) 2 P Z=18 Ar 13+
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 | 17.534200 | -0.319780 | 0.975290 |
| 2 | 1s | 30.562700 | -0.000430 | 0.018940 |
| 3 | 2s | 7.596590 | 1.222180 | 0.000070 |
| 4 | 2s | 14.213900 | -0.232580 | 0.010200 |
| ORB.ENERGY,a.u. | -28.765860 | -140.724960 | |
| NORM | 1.000000 | 1.000011 | < R > | 0.371289 | 0.085399 | < R2 > | 0.161182 | 0.009762 | < 1/R > | 3.965239 | 17.646182 | < 1/R**2 > | 63.502183 | 626.289078 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.478090 | 0.356220 |
| 2 | 2p | 13.778800 | 0.029560 |
| 3 | 2p | 7.286630 | 0.621980 |
| 4 | 2p | 25.815200 | 0.001950 |
| ORB.ENERGY,a.u. | -27.700910 |
| NORM | 1.000006 | < R > | 0.319991 | < R2 > | 0.123735 | < 1/R > | 3.941610 | < 1/R**2 > | 20.964273 |
Total Energy= -405.21511596 a.u.
Kinetic Energy= 405.21513515 a.u.
Potential Energy= -810.43025111 a.u.
Virial Ratio = -1.99999995