(2p 3 ) 4 S 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 | 7.638200 | -0.221800 | 0.926660 |
| 2 | 1s | 13.111400 | -0.009000 | 0.042700 |
| 3 | 2s | 3.201340 | 0.418800 | 0.003190 |
| 4 | 2s | 6.683100 | -0.108430 | 0.042040 |
| 5 | 2s | 2.101860 | 0.688720 | -0.000410 |
| ORB.ENERGY,a.u. | -1.800700 | -21.346320 | |
| NORM | 0.999993 | 1.000012 | < R > | 1.089277 | 0.198490 | < R2 > | 1.421228 | 0.053073 | < 1/R > | 1.319794 | 7.644399 | < 1/R**2 > | 7.127716 | 118.439385 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.244530 | 0.553660 |
| 2 | 2p | 3.841660 | 0.233090 |
| 3 | 2p | 1.641320 | 0.258800 |
| 4 | 2p | 8.594040 | 0.010720 |
| ORB.ENERGY,a.u. | -1.326920 |
| NORM | 1.000001 | < R > | 1.077938 | < R2 > | 1.460671 | < 1/R > | 1.225680 | < 1/R**2 > | 2.140053 |
Total Energy= -74.37307552 a.u.
Kinetic Energy= 74.37253129 a.u.
Potential Energy= -148.74560680 a.u.
Virial Ratio = -2.00000732