(2p 6 ) 1 S Z=10 Ne 0
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 | 9.484860 | -0.230930 | 0.937170 |
| 2 | 1s | 15.565900 | -0.006350 | 0.048990 |
| 3 | 2s | 1.961840 | 0.186200 | 0.000580 |
| 4 | 2s | 2.864230 | 0.668990 | -0.000640 |
| 5 | 2s | 4.825300 | 0.309100 | 0.005510 |
| 6 | 2s | 7.792420 | -0.138710 | 0.019990 |
| ORB.ENERGY,a.u. | -1.930430 | -32.772480 | |
| NORM | 1.000010 | 1.000006 | < R > | 0.892132 | 0.157632 | < R2 > | 0.967168 | 0.033470 | < 1/R > | 1.632546 | 9.618075 | < 1/R**2 > | 11.071131 | 187.203103 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.452080 | 0.217990 |
| 2 | 2p | 2.381680 | 0.533380 |
| 3 | 2p | 4.484890 | 0.329330 |
| 4 | 2p | 9.134640 | 0.018720 |
| ORB.ENERGY,a.u. | -0.850440 |
| NORM | 0.999986 | < R > | 0.965333 | < R2 > | 1.229074 | < 1/R > | 1.435323 | < 1/R**2 > | 3.058641 |
Total Energy= -128.54741778 a.u.
Kinetic Energy= 128.54618215 a.u.
Potential Energy= -257.09359993 a.u.
Virial Ratio = -2.00000961