(3s 2 ) 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 | 1s - electron | 2s - electron | 3s - electron | |
| 1 | 1s | 11.159500 | 0.894390 | -0.217120 | 0.020320 |
| 2 | 1s | 18.414100 | 0.022830 | -0.006230 | 0.001840 |
| 3 | 2s | 4.130290 | 0.003570 | 0.799370 | -0.095420 |
| 4 | 2s | 9.935560 | 0.101310 | -0.114410 | 0.015760 |
| 5 | 3s | 0.957400 | 0.000050 | 0.001460 | 0.511720 |
| 6 | 3s | 0.416940 | -0.000020 | -0.000430 | 0.626170 |
| 7 | 3s | 3.134590 | -0.000310 | 0.333510 | -0.029140 |
| ORB.ENERGY,a.u. | -40.331400 | -2.649780 | -0.012480 |
| NORM | 0.999987 | 0.999997 | 1.000007 | < R > | 0.142858 | 0.778942 | 6.038324 | < R2 > | 0.027481 | 0.731148 | 46.080605 | < 1/R > | 10.607271 | 1.867434 | 0.223998 | < 1/R**2 > | 227.527033 | 14.455232 | 0.206952 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.386070 | 0.547500 |
| 2 | 2p | 4.304980 | 0.435170 |
| 3 | 2p | 7.855610 | 0.066230 |
| 4 | 2p | 1.482180 | 0.030690 |
| ORB.ENERGY,a.u. | -1.370900 |
| NORM | 1.000003 | < R > | 0.798510 | < R2 > | 0.822200 | < 1/R > | 1.696605 | < 1/R**2 > | 4.186840 |
Total Energy= -161.85362411 a.u.
Kinetic Energy= 161.85214409 a.u.
Potential Energy= -323.70576820 a.u.
Virial Ratio = -2.00000914