(3p 1 ) 2 P Z=13 Al 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)
Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)
www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml
| j | S nl j (α j ,r) | C j | |||
| nl j | α j | 1s - electron | 2s - electron | 3s - electron | |
| 1 | 1s | 18.179200 | 0.373865 | 0.061165 | 0.020024 |
| 2 | 1s | 10.883500 | 0.456146 | -0.460373 | -0.119051 |
| 3 | 2s | 15.759300 | 0.202560 | 0.055062 | 0.017451 |
| 4 | 2s | 5.760000 | 0.001901 | 0.297052 | 0.079185 |
| 5 | 2s | 4.008500 | 0.000823 | 0.750997 | 0.130917 |
| 6 | 2s | 2.867600 | -0.000267 | 0.064079 | 0.139113 |
| 7 | 3s | 33.579700 | -0.000560 | 0.000270 | 0.000038 |
| 8 | 3s | 2.110600 | 0.000083 | -0.001972 | -0.303750 |
| 9 | 3s | 1.399800 | -0.000044 | 0.000614 | -0.547941 |
| 10 | 3s | 1.000300 | 0.000013 | -0.000064 | -0.285949 |
| ORB.ENERGY,a.u. | -58.501026 | -4.910672 | -0.393420 | |
| NORM | 1.000001 | 1.000000 | 1.000000 | < R > | 0.120259 | 0.620025 | 2.599277 | < R2 > | 0.019459 | 0.458896 | 7.890664 | < 1/R > | 12.589259 | 2.349003 | 0.506785 | < 1/R**2 > | 320.129636 | 22.797334 | 1.359508 |
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2p - electron | 3p - electron | |
| 1 | 2p | 14.497600 | 0.015480 | -0.001690 |
| 2 | 2p | 6.656800 | 0.204774 | -0.048903 |
| 3 | 2p | 4.218300 | 0.474317 | -0.058101 |
| 4 | 2p | 3.002600 | 0.339646 | -0.090680 |
| 5 | 3p | 11.082200 | 0.024290 | -0.001445 |
| 6 | 3p | 1.678400 | 0.003529 | 0.234760 |
| 7 | 3p | 1.078800 | -0.000204 | 0.496072 |
| 8 | 3p | 0.749400 | 0.000199 | 0.359277 |
| ORB.ENERGY,a.u. | -3.218303 | -0.209951 |
| NORM | 1.000001 | 1.000000 | < R > | 0.600543 | 3.433889 | < R2 > | 0.455358 | 14.006189 | < 1/R > | 2.205109 | 0.379282 | < 1/R**2 > | 6.915868 | 0.310543 |
Total Energy= -241.87682709 a.u.
Kinetic Energy= 241.87678113 a.u.
Potential Energy= -483.75360821 a.u.
Virial Ratio = -2.00000019