(2p 2 ) 3 P Z=18 Ar 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 | 17.614600 | -0.309540 | 0.968620 |
| 2 | 1s | 30.480800 | -0.001240 | 0.018520 |
| 3 | 2s | 7.362140 | 1.184440 | 0.000230 |
| 4 | 2s | 14.677700 | -0.197420 | 0.018910 |
| ORB.ENERGY,a.u. | -26.507420 | -137.249940 | |
| NORM | 0.999991 | 1.000009 | < R > | 0.378268 | 0.085562 | < R2 > | 0.167556 | 0.009807 | < 1/R > | 3.886767 | 17.624331 | < 1/R**2 > | 61.223335 | 625.077568 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.177070 | 0.405190 |
| 2 | 2p | 13.230200 | 0.047330 |
| 3 | 2p | 6.960490 | 0.558790 |
| 4 | 2p | 25.422600 | 0.001710 |
| ORB.ENERGY,a.u. | -25.225320 |
| NORM | 0.999994 | < R > | 0.328088 | < R2 > | 0.130418 | < 1/R > | 3.856444 | < 1/R**2 > | 20.143762 |
Total Energy= -430.39929621 a.u.
Kinetic Energy= 430.39995129 a.u.
Potential Energy= -860.79924751 a.u.
Virial Ratio = -1.99999848