(2p 6 ) 1 S Z=11 Na +
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 | 9.608540 | -0.237170 | 1.044710 |
| 2 | 1s | 16.195600 | -0.023420 | 0.061840 |
| 3 | 2s | 4.387170 | 0.487350 | 0.005840 |
| 4 | 2s | 10.206500 | -0.070380 | -0.118820 |
| 5 | 2s | 2.816500 | 0.616040 | -0.001060 |
| ORB.ENERGY,a.u. | -3.073650 | -32.772480 | |
| NORM | 0.999999 | 1.000004 | < R > | 0.779077 | 0.142860 | < R2 > | 0.731234 | 0.027481 | < 1/R > | 1.866985 | 10.607358 | < 1/R**2 > | 14.452271 | 227.530919 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.894810 | 0.542790 |
| 2 | 2p | 5.265090 | 0.304810 |
| 3 | 2p | 1.958890 | 0.216290 |
| 4 | 2p | 10.694000 | 0.014130 |
| ORB.ENERGY,a.u. | -1.797150 |
| NORM | 1.000000 | < R > | 0.796229 | < R2 > | 0.815858 | < 1/R > | 1.699194 | < 1/R**2 > | 4.197259 |
Total Energy= -161.67727104 a.u.
Kinetic Energy= 161.67768547 a.u.
Potential Energy= -323.35495651 a.u.
Virial Ratio = -1.99999744