(2p 2 ) 3 P Z= 8 O 2+
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 | 7.603870 | -0.225780 | 0.918570 |
| 2 | 1s | 12.685200 | -0.014380 | 0.051800 |
| 3 | 2s | 3.001880 | 0.501870 | 0.004280 |
| 4 | 2s | 6.945540 | -0.109710 | 0.040300 |
| 5 | 2s | 2.275100 | 0.593140 | -0.001690 |
| ORB.ENERGY,a.u. | -2.475600 | -22.261300 | |
| NORM | 0.999986 | 0.999998 | < R > | 1.033710 | 0.198214 | < R2 > | 1.267941 | 0.052886 | < 1/R > | 1.388554 | 7.650466 | < 1/R**2 > | 7.847578 | 118.576054 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.535730 | 0.536520 |
| 2 | 2p | 4.174550 | 0.174920 |
| 3 | 2p | 1.993350 | 0.320460 |
| 4 | 2p | 9.523790 | 0.007590 |
| ORB.ENERGY,a.u. | -2.043820 |
| NORM | 0.999988 | < R > | 0.984470 | < R2 > | 1.199538 | < 1/R > | 1.319092 | < 1/R**2 > | 2.434109 |
Total Energy= -73.09997970 a.u.
Kinetic Energy= 73.09934918 a.u.
Potential Energy= -146.19932889 a.u.
Virial Ratio = -2.00000863