(2p 2 ) 3 P Z= 6 C 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 | 8.493600 | 0.352872 | -0.071727 |
| 2 | 1s | 4.878800 | 0.473621 | 0.438307 |
| 3 | 3s | 15.466000 | -0.001199 | -0.000383 |
| 4 | 2s | 7.050000 | 0.210887 | -0.091194 |
| 5 | 2s | 2.264000 | 0.000886 | -0.393105 |
| 6 | 2s | 1.474700 | 0.000465 | -0.579121 |
| 7 | 2s | 1.163900 | -0.000119 | -0.126067 |
| ORB.ENERGY,a.u. | -11.325519 | -0.705627 | |
| NORM | 1.000000 | 0.999999 | < R > | 0.268443 | 1.589342 | < R2 > | 0.097199 | 3.052059 | < 1/R > | 5.664439 | 0.896797 | < 1/R**2 > | 65.234151 | 3.255286 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.050000 | 0.006977 |
| 2 | 2p | 3.227500 | 0.070877 |
| 3 | 2p | 2.190800 | 0.230802 |
| 4 | 2p | 1.441300 | 0.411931 |
| 5 | 2p | 1.024200 | 0.350701 |
| ORB.ENERGY,a.u. | -0.433341 |
| NORM | 1.000000 | < R > | 1.714494 | < R2 > | 3.746798 | < 1/R > | 0.783503 | < 1/R**2 > | 0.892065 |
Total Energy= -37.68862169 a.u.
Kinetic Energy= 37.68860643 a.u.
Potential Energy= -75.37722812 a.u.
Virial Ratio = -2.00000040