(2s 2 ) 1 S Z=11 Na 7+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2s - electron | 1s - electron | |
| 1 | 1s | 10.503000 | -0.298250 | 0.968830 |
| 2 | 1s | 18.734800 | -0.004940 | 0.029210 |
| 3 | 2s | 4.397370 | 1.194590 | 0.000090 |
| 4 | 2s | 8.543550 | -0.208250 | 0.006910 |
| ORB.ENERGY,a.u. | -9.566270 | -50.014750 |
| NORM | 1.000001 | 1.000019 | < R > | 0.635869 | 0.141459 | < R2 > | 0.472704 | 0.026816 | < 1/R > | 2.291327 | 10.672580 | < 1/R**2 > | 21.167721 | 229.703049 |
Total Energy= -134.79030565 a.u.
Kinetic Energy= 134.78892514 a.u.
Potential Energy= -269.57923079 a.u.
Virial Ratio = -2.00001024