(2p 4 ) 3 P Z=16 S 8+
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 | 15.707000 | -0.285340 | 0.951660 |
| 2 | 1s | 26.378400 | -0.002400 | 0.022890 |
| 3 | 2s | 7.248130 | 0.208770 | 0.003820 |
| 4 | 2s | 13.540500 | -0.150150 | 0.033070 |
| 5 | 2s | 5.802520 | 0.928850 | -0.001430 |
| ORB.ENERGY,a.u. | -16.022480 | -100.738870 | |
| NORM | 1.000006 | 0.999996 | < R > | 0.452282 | 0.096882 | < R2 > | 0.240786 | 0.012600 | < 1/R > | 3.234597 | 15.593364 | < 1/R**2 > | 42.748105 | 490.146616 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.077410 | 0.586280 |
| 2 | 2p | 9.899940 | 0.148900 |
| 3 | 2p | 5.159240 | 0.288120 |
| 4 | 2p | 21.566900 | 0.002490 |
| ORB.ENERGY,a.u. | -14.265390 |
| NORM | 1.000002 | < R > | 0.404519 | < R2 > | 0.200351 | < 1/R > | 3.167228 | < 1/R**2 > | 13.784600 |
Total Energy= -365.26136358 a.u.
Kinetic Energy= 365.25835145 a.u.
Potential Energy= -730.51971503 a.u.
Virial Ratio = -2.00000825