(2p 1 ) 2 P Z=11 Na 6+
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 | 10.528200 | -0.283690 | 0.959150 |
| 2 | 1s | 18.326900 | -0.006370 | 0.032160 |
| 3 | 2s | 4.338660 | 0.546520 | 0.006460 |
| 4 | 2s | 8.950310 | -0.162330 | 0.014550 |
| 5 | 2s | 4.044460 | 0.601490 | -0.005240 |
| ORB.ENERGY,a.u. | -8.270520 | -48.047610 | |
| NORM | 0.999997 | 0.999999 | < R > | 0.656843 | 0.141851 | < R2 > | 0.505886 | 0.026998 | < 1/R > | 2.213326 | 10.653426 | < 1/R**2 > | 19.847213 | 229.064053 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.564200 | 0.425060 |
| 2 | 2p | 7.363910 | 0.063000 |
| 3 | 2p | 3.846600 | 0.525300 |
| 4 | 2p | 14.452000 | 0.003900 |
| ORB.ENERGY,a.u. | -7.681680 |
| NORM | 1.000003 | < R > | 0.583474 | < R2 > | 0.413694 | < 1/R > | 2.177472 | < 1/R**2 > | 6.460686 |
Total Energy= -142.44618184 a.u.
Kinetic Energy= 142.44620267 a.u.
Potential Energy= -284.89238451 a.u.
Virial Ratio = -1.99999985