(2p 4 ) 3 P Z=18 Ar 10+
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 | 17.923000 | -0.286650 | 0.947250 |
| 2 | 1s | 30.839000 | -0.002530 | 0.015850 |
| 3 | 2s | 6.936510 | 1.130200 | 0.001170 |
| 4 | 2s | 15.760500 | -0.151360 | 0.047020 |
| ORB.ENERGY,a.u. | -22.237820 | -130.797020 | |
| NORM | 0.999989 | 1.000008 | < R > | 0.392800 | 0.085839 | < R2 > | 0.181255 | 0.009884 | < 1/R > | 3.733412 | 17.587535 | < 1/R**2 > | 56.852264 | 623.063659 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.073840 | 0.553730 |
| 2 | 2p | 11.327200 | 0.141250 |
| 3 | 2p | 6.210850 | 0.325150 |
| 4 | 2p | 25.890800 | 0.001880 |
| ORB.ENERGY,a.u. | -20.191840 |
| NORM | 1.000007 | < R > | 0.347668 | < R2 > | 0.147540 | < 1/R > | 3.671617 | < 1/R**2 > | 18.443756 |
Total Energy= -472.91732443 a.u.
Kinetic Energy= 472.91447917 a.u.
Potential Energy= -945.83180360 a.u.
Virial Ratio = -2.00000602