(2p 4 ) 3 P Z=11 Na 3+
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 | 10.585700 | -0.257120 | 0.943330 |
| 2 | 1s | 17.846100 | -0.003970 | 0.035730 |
| 3 | 2s | 4.926880 | 0.327820 | 0.004020 |
| 4 | 2s | 8.941720 | -0.130470 | 0.028910 |
| 5 | 2s | 3.349210 | 0.802510 | -0.000620 |
| ORB.ENERGY,a.u. | -4.879090 | -43.137980 | |
| NORM | 1.000001 | 1.000009 | < R > | 0.727440 | 0.142637 | < R2 > | 0.628741 | 0.027370 | < 1/R > | 1.992633 | 10.617123 | < 1/R**2 > | 16.299397 | 227.866065 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.393890 | 0.629490 |
| 2 | 2p | 5.854670 | 0.232440 |
| 3 | 2p | 2.614260 | 0.177340 |
| 4 | 2p | 13.194000 | 0.006300 |
| ORB.ENERGY,a.u. | -3.843190 |
| NORM | 1.000001 | < R > | 0.689058 | < R2 > | 0.591346 | < 1/R > | 1.896605 | < 1/R**2 > | 5.056192 |
Total Energy= -157.42453259 a.u.
Kinetic Energy= 157.42340346 a.u.
Potential Energy= -314.84793605 a.u.
Virial Ratio = -2.00000717