(2p 4 ) 3 P Z= 9 F +
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 | 8.615010 | -0.231410 | 0.935800 |
| 2 | 1s | 14.804800 | -0.006180 | 0.038720 |
| 3 | 2s | 3.746890 | 0.420220 | 0.003600 |
| 4 | 2s | 7.358070 | -0.114250 | 0.035390 |
| 5 | 2s | 2.369450 | 0.700360 | -0.000320 |
| ORB.ENERGY,a.u. | -2.619110 | -27.141320 | |
| NORM | 0.999995 | 1.000022 | < R > | 0.960880 | 0.175673 | < R2 > | 1.108377 | 0.041563 | < 1/R > | 1.503315 | 8.632604 | < 1/R**2 > | 9.295806 | 150.903977 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.331670 | 0.603260 |
| 2 | 2p | 4.247980 | 0.291350 |
| 3 | 2p | 1.642240 | 0.160940 |
| 4 | 2p | 9.532270 | 0.011070 |
| ORB.ENERGY,a.u. | -1.444100 |
| NORM | 0.999986 | < R > | 0.969814 | < R2 > | 1.195063 | < 1/R > | 1.377812 | < 1/R**2 > | 2.732096 |
Total Energy= -98.83277481 a.u.
Kinetic Energy= 98.83193995 a.u.
Potential Energy= -197.66471476 a.u.
Virial Ratio = -2.00000845