(2p 6 ) 1 S Z=10 Ne 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 | 13.907400 | 0.392290 | -0.053023 |
| 2 | 1s | 8.218700 | 0.425817 | 0.419502 |
| 3 | 3s | 26.032500 | -0.000702 | -0.000263 |
| 4 | 2s | 11.924900 | 0.217206 | -0.055723 |
| 5 | 2s | 4.263500 | 0.002300 | -0.349457 |
| 6 | 2s | 2.835700 | 0.000463 | -0.523070 |
| 7 | 2s | 2.071500 | 0.000147 | -0.246038 |
| ORB.ENERGY,a.u. | -32.772442 | -1.930391 | |
| NORM | 1.000002 | 1.000000 | < R > | 0.157631 | 0.892113 | < R2 > | 0.033470 | 0.967081 | < 1/R > | 9.618068 | 1.632551 | < 1/R**2 > | 187.197173 | 11.071398 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 12.323900 | 0.004391 |
| 2 | 2p | 5.652500 | 0.133955 |
| 3 | 2p | 3.557000 | 0.342978 |
| 4 | 2p | 2.205600 | 0.395742 |
| 5 | 2p | 1.494800 | 0.221831 |
| ORB.ENERGY,a.u. | -0.850410 |
| NORM | 1.000001 | < R > | 0.965274 | < R2 > | 1.228454 | < 1/R > | 1.435352 | < 1/R**2 > | 3.058860 |
Total Energy= -128.54720788 a.u.
Kinetic Energy= 128.54719249 a.u.
Potential Energy= -257.09440036 a.u.
Virial Ratio = -2.00000012