(2p 5 ) 2 P Z= 9 F 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 | |
| 1 | 1s | 12.607400 | 0.377498 | -0.058489 |
| 2 | 1s | 7.410100 | 0.443947 | 0.426450 |
| 3 | 3s | 23.247500 | -0.000797 | -0.000274 |
| 4 | 2s | 10.741600 | 0.213846 | -0.063457 |
| 5 | 2s | 3.754300 | 0.002183 | -0.358939 |
| 6 | 2s | 2.500900 | 0.000335 | -0.516660 |
| 7 | 2s | 1.857700 | 0.000147 | -0.239143 |
| ORB.ENERGY,a.u. | -26.382760 | -1.572535 | |
| NORM | 1.000000 | 1.000000 | < R > | 0.175747 | 1.001095 | < R2 > | 0.041612 | 1.216566 | < 1/R > | 8.630362 | 1.449750 | < 1/R**2 > | 150.833994 | 8.697168 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 11.013400 | 0.004879 |
| 2 | 2p | 4.996200 | 0.130794 |
| 3 | 2p | 3.154000 | 0.337876 |
| 4 | 2p | 1.972200 | 0.396122 |
| 5 | 2p | 1.363200 | 0.225374 |
| ORB.ENERGY,a.u. | -0.730018 |
| NORM | 0.999999 | < R > | 1.084785 | < R2 > | 1.543523 | < 1/R > | 1.271673 | < 1/R**2 > | 2.394770 |
Total Energy= -99.40936227 a.u.
Kinetic Energy= 99.40928730 a.u.
Potential Energy= -198.81864957 a.u.
Virial Ratio = -2.00000075