(3s 1 ) 2 S Z=11 Na 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 | 15.331900 | 0.387167 | 0.053722 | 0.011568 |
| 2 | 1s | 9.090200 | 0.434278 | -0.430794 | -0.072430 |
| 3 | 2s | 13.201300 | 0.213027 | 0.053654 | 0.011164 |
| 4 | 2s | 4.744400 | 0.002205 | 0.347971 | 0.057679 |
| 5 | 2s | 3.151600 | 0.000627 | 0.608890 | 0.089837 |
| 6 | 2s | 2.404700 | -0.000044 | 0.157462 | 0.042114 |
| 7 | 3s | 28.427300 | -0.000649 | 0.000280 | -0.000001 |
| 8 | 3s | 1.317900 | 0.000026 | -0.000492 | -0.182627 |
| 9 | 3s | 0.891100 | -0.000023 | 0.000457 | -0.471631 |
| 10 | 3s | 0.667900 | 0.000008 | 0.000016 | -0.408817 |
| ORB.ENERGY,a.u. | -40.478500 | -2.797026 | -0.182102 |
| NORM | 1.000001 | 1.000001 | 0.999999 | < R > | 0.142858 | 0.779069 | 4.208757 | < R2 > | 0.027481 | 0.731496 | 20.704781 | < 1/R > | 10.607392 | 1.867338 | 0.301398 | < 1/R**2 > | 227.533874 | 14.453190 | 0.398431 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 13.617500 | 0.004308 |
| 2 | 2p | 6.219300 | 0.157824 |
| 3 | 2p | 3.838000 | 0.388545 |
| 4 | 2p | 2.363300 | 0.489339 |
| 5 | 2p | 1.531900 | 0.039759 |
| ORB.ENERGY,a.u. | -1.518140 |
| NORM | 1.000002 | < R > | 0.798486 | < R2 > | 0.822134 | < 1/R > | 1.696601 | < 1/R**2 > | 4.187717 |
Total Energy= -161.85900504 a.u.
Kinetic Energy= 161.85901306 a.u.
Potential Energy= -323.71801810 a.u.
Virial Ratio = -1.99999995