(2p 5 ) 2 P Z= 8 O -
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 | 7.614670 | -0.211020 | 0.937790 |
| 2 | 1s | 13.425500 | -0.006810 | 0.038250 |
| 3 | 2s | 3.212690 | 0.512540 | 0.002060 |
| 4 | 2s | 6.314910 | -0.116610 | 0.035200 |
| 5 | 2s | 1.750760 | 0.629790 | 0.000400 |
| ORB.ENERGY,a.u. | -0.813270 | -20.198140 | |
| NORM | 0.999997 | 1.000003 | < R > | 1.183520 | 0.198599 | < R2 > | 1.717332 | 0.053155 | < 1/R > | 1.228975 | 7.642123 | < 1/R**2 > | 6.261691 | 118.395020 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.743990 | 0.527550 |
| 2 | 2p | 3.429750 | 0.305640 |
| 3 | 2p | 0.863930 | 0.288940 |
| 4 | 2p | 0.408310 | 0.008900 |
| 5 | 2p | 7.820440 | 0.013760 |
| ORB.ENERGY,a.u. | -0.129260 |
| NORM | 1.000020 | < R > | 1.471127 | < R2 > | 3.040077 | < 1/R > | 0.994151 | < 1/R**2 > | 1.529183 |
Total Energy= -74.78963145 a.u.
Kinetic Energy= 74.79309670 a.u.
Potential Energy= -149.58272815 a.u.
Virial Ratio = -1.99995367