(2p 4 ) 3 P Z= 8 O 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 | 11.297000 | 0.360063 | -0.064363 |
| 2 | 1s | 6.596600 | 0.466625 | 0.433186 |
| 3 | 3s | 20.501900 | -0.000918 | -0.000275 |
| 4 | 2s | 9.554600 | 0.208441 | -0.072497 |
| 5 | 2s | 3.248200 | 0.002018 | -0.369900 |
| 6 | 2s | 2.160800 | 0.000216 | -0.512627 |
| 7 | 2s | 1.641100 | 0.000133 | -0.227421 |
| ORB.ENERGY,a.u. | -20.668657 | -1.244315 | |
| NORM | 1.000001 | 0.999999 | < R > | 0.198589 | 1.141964 | < R2 > | 0.053146 | 1.581222 | < 1/R > | 7.642177 | 1.265271 | < 1/R**2 > | 118.382621 | 6.591551 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.647100 | 0.005626 |
| 2 | 2p | 4.332300 | 0.126618 |
| 3 | 2p | 2.750200 | 0.328966 |
| 4 | 2p | 1.752500 | 0.395422 |
| 5 | 2p | 1.247300 | 0.231788 |
| ORB.ENERGY,a.u. | -0.631906 |
| NORM | 1.000000 | < R > | 1.232198 | < R2 > | 1.974974 | < 1/R > | 1.111111 | < 1/R**2 > | 1.818720 |
Total Energy= -74.80941925 a.u.
Kinetic Energy= 74.80947372 a.u.
Potential Energy= -149.61889298 a.u.
Virial Ratio = -1.99999927