(2p 3 ) 4 S Z=18 Ar 11+
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 | 17.742100 | -0.301460 | 0.960990 |
| 2 | 1s | 30.713000 | -0.000570 | 0.016630 |
| 3 | 2s | 7.148710 | 1.157060 | 0.000370 |
| 4 | 2s | 15.033600 | -0.171850 | 0.030410 |
| ORB.ENERGY,a.u. | -24.324530 | -133.923460 | |
| NORM | 1.000003 | 1.000009 | < R > | 0.385460 | 0.085711 | < R2 > | 0.174243 | 0.009849 | < 1/R > | 3.809129 | 17.604638 | < 1/R**2 > | 58.989238 | 623.980722 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.185550 | 0.273700 |
| 2 | 2p | 12.199300 | 0.075790 |
| 3 | 2p | 6.791950 | 0.664910 |
| 4 | 2p | 25.027800 | 0.002210 |
| ORB.ENERGY,a.u. | -22.840820 |
| NORM | 0.999984 | < R > | 0.336670 | < R2 > | 0.137734 | < 1/R > | 3.771184 | < 1/R**2 > | 19.341233 |
Total Energy= -453.18555865 a.u.
Kinetic Energy= 453.18852425 a.u.
Potential Energy= -906.37408290 a.u.
Virial Ratio = -1.99999346