(2p 5 ) 2 P Z=13 Al 4+
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 | 12.859800 | -0.251790 | 0.925940 |
| 2 | 1s | 21.151600 | -0.005380 | 0.027630 |
| 3 | 2s | 5.380320 | 0.427050 | 0.004900 |
| 4 | 2s | 11.440100 | -0.122730 | 0.057870 |
| 5 | 2s | 3.984420 | 0.682790 | -0.001400 |
| ORB.ENERGY,a.u. | -7.323960 | -61.397570 | |
| NORM | 0.999995 | 1.000020 | < R > | 0.601844 | 0.120147 | < R2 > | 0.429966 | 0.019412 | < 1/R > | 2.417791 | 12.596657 | < 1/R**2 > | 24.047489 | 320.430136 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.145830 | 0.598510 |
| 2 | 2p | 7.077920 | 0.236930 |
| 3 | 2p | 3.263580 | 0.202990 |
| 4 | 2p | 15.101200 | 0.006220 |
| ORB.ENERGY,a.u. | -5.786260 |
| NORM | 0.999994 | < R > | 0.565144 | < R2 > | 0.397583 | < 1/R > | 2.310468 | < 1/R**2 > | 7.491353 |
Total Energy= -235.64506556 a.u.
Kinetic Energy= 235.64242392 a.u.
Potential Energy= -471.28748948 a.u.
Virial Ratio = -2.00001121