(2p 1 ) 2 P Z= 8 O 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 | 7.544410 | -0.250760 | 0.944020 |
| 2 | 1s | 13.240100 | -0.009960 | 0.042910 |
| 3 | 2s | 3.055020 | 0.467520 | 0.003670 |
| 4 | 2s | 6.568530 | -0.127060 | 0.021230 |
| 5 | 2s | 2.547160 | 0.644970 | -0.002110 |
| ORB.ENERGY,a.u. | -3.244190 | -23.345040 | |
| NORM | 0.999998 | 1.000001 | < R > | 0.982600 | 0.197791 | < R2 > | 1.137359 | 0.052602 | < 1/R > | 1.461882 | 7.660379 | < 1/R**2 > | 8.653708 | 118.818125 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.972320 | 0.425720 |
| 2 | 2p | 4.807080 | 0.087230 |
| 3 | 2p | 2.372690 | 0.507810 |
| 4 | 2p | 9.940870 | 0.005910 |
| ORB.ENERGY,a.u. | -2.859770 |
| NORM | 1.000007 | < R > | 0.908623 | < R2 > | 1.010497 | < 1/R > | 1.411117 | < 1/R**2 > | 2.746022 |
Total Energy= -71.09476518 a.u.
Kinetic Energy= 71.09383490 a.u.
Potential Energy= -142.18860008 a.u.
Virial Ratio = -2.00001309