(2p 4 ) 3 P Z= 8 O 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 | 7.614130 | -0.221570 | 0.945160 |
| 2 | 1s | 13.757400 | -0.004760 | 0.033910 |
| 3 | 2s | 1.698240 | 0.348440 | -0.000340 |
| 4 | 2s | 2.480220 | 0.608070 | 0.002410 |
| 5 | 2s | 4.311960 | 0.253650 | -0.004860 |
| 6 | 2s | 5.865960 | -0.191830 | 0.036810 |
| ORB.ENERGY,a.u. | -1.244330 | -20.668660 | |
| NORM | 1.000005 | 1.000021 | < R > | 1.142031 | 0.198594 | < R2 > | 1.581591 | 0.053147 | < 1/R > | 1.265261 | 7.642319 | < 1/R**2 > | 6.592131 | 118.399120 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.143940 | 0.169220 |
| 2 | 2p | 1.817300 | 0.579740 |
| 3 | 2p | 3.449880 | 0.323520 |
| 4 | 2p | 7.564840 | 0.016600 |
| ORB.ENERGY,a.u. | -0.631920 |
| NORM | 0.999993 | < R > | 1.232257 | < R2 > | 1.975796 | < 1/R > | 1.111094 | < 1/R**2 > | 1.818553 |
Total Energy= -74.81024600 a.u.
Kinetic Energy= 74.81012270 a.u.
Potential Energy= -149.62036869 a.u.
Virial Ratio = -2.00000165