(2p 6 ) 1 S Z=13 Al 3+
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 | 12.819300 | -0.234170 | 0.904800 |
| 2 | 1s | 19.468800 | -0.012260 | 0.044570 |
| 3 | 2s | 5.508510 | 0.398680 | 0.005470 |
| 4 | 2s | 11.650600 | -0.120650 | 0.062240 |
| 5 | 2s | 3.799200 | 0.710410 | -0.001020 |
| ORB.ENERGY,a.u. | -6.101050 | -59.791140 | |
| NORM | 0.999991 | 1.000007 | < R > | 0.619370 | 0.120258 | < R2 > | 0.457589 | 0.019458 | < 1/R > | 2.350513 | 12.589488 | < 1/R**2 > | 22.823448 | 320.133460 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.923300 | 0.562840 |
| 2 | 2p | 6.835530 | 0.263140 |
| 3 | 2p | 2.938790 | 0.221660 |
| 4 | 2p | 14.244100 | 0.008030 |
| ORB.ENERGY,a.u. | -4.472220 |
| NORM | 0.999996 | < R > | 0.596031 | < R2 > | 0.446894 | < 1/R > | 2.215955 | < 1/R**2 > | 6.971542 |
Total Energy= -240.00096275 a.u.
Kinetic Energy= 240.00101005 a.u.
Potential Energy= -480.00197280 a.u.
Virial Ratio = -1.99999980