(2p 1 ) 2 P Z=17 Cl 12+
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 | 16.542600 | -0.314750 | 0.973470 |
| 2 | 1s | 28.843700 | -0.001660 | 0.019890 |
| 3 | 2s | 7.100680 | 1.210900 | 0.000090 |
| 4 | 2s | 13.543400 | -0.222900 | 0.011370 |
| ORB.ENERGY,a.u. | -25.087400 | -124.484000 | |
| NORM | 1.000011 | 0.999984 | < R > | 0.395856 | 0.090547 | < R2 > | 0.183265 | 0.010977 | < 1/R > | 3.715094 | 16.646491 | < 1/R**2 > | 55.769759 | 557.530431 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.934570 | 0.362320 |
| 2 | 2p | 12.890400 | 0.031700 |
| 3 | 2p | 6.794220 | 0.614260 |
| 4 | 2p | 24.264500 | 0.002080 |
| ORB.ENERGY,a.u. | -24.090390 |
| NORM | 1.000007 | < R > | 0.341984 | < R2 > | 0.141395 | < 1/R > | 3.690394 | < 1/R**2 > | 18.392142 |
Total Energy= -359.41975368 a.u.
Kinetic Energy= 359.42134107 a.u.
Potential Energy= -718.84109475 a.u.
Virial Ratio = -1.99999558