(2p 2 ) 3 P Z=11 Na 5+
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 | 10.612600 | -0.262550 | 0.941170 |
| 2 | 1s | 17.815500 | -0.010110 | 0.035920 |
| 3 | 2s | 4.245210 | 0.582570 | 0.005930 |
| 4 | 2s | 9.493190 | -0.135930 | 0.031040 |
| 5 | 2s | 3.722550 | 0.534230 | -0.003850 |
| ORB.ENERGY,a.u. | -7.052662 | -46.234850 | |
| NORM | 0.999996 | 1.000006 | < R > | 0.679199 | 0.142183 | < R2 > | 0.542846 | 0.027153 | < 1/R > | 2.136747 | 10.637868 | < 1/R**2 > | 18.584774 | 228.539576 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.141560 | 0.569380 |
| 2 | 2p | 6.687590 | 0.113670 |
| 3 | 2p | 3.434890 | 0.336590 |
| 4 | 2p | 13.995400 | 0.004690 |
| ORB.ENERGY,a.u. | -6.363270 |
| NORM | 1.000000 | < R > | 0.612189 | < R2 > | 0.458074 | < 1/R > | 2.089479 | < 1/R**2 > | 5.995773 |
Total Energy= -148.77108595 a.u.
Kinetic Energy= 148.76978553 a.u.
Potential Energy= -297.54087148 a.u.
Virial Ratio = -2.00000874