(2p 3 ) 4 S Z= 9 F 2+
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 | 8.546710 | -0.243400 | 0.936410 |
| 2 | 1s | 14.416700 | -0.006940 | 0.045300 |
| 3 | 2s | 3.758910 | 0.378570 | 0.003910 |
| 4 | 2s | 7.323990 | -0.116370 | 0.026730 |
| 5 | 2s | 2.586320 | 0.738190 | -0.000820 |
| ORB.ENERGY,a.u. | -2.917060 | -28.081600 | |
| NORM | 1.000001 | 1.000005 | < R > | 0.920615 | 0.175513 | < R2 > | 1.008797 | 0.041466 | < 1/R > | 1.565729 | 8.636958 | < 1/R**2 > | 10.029845 | 151.013739 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.800600 | 0.519160 |
| 2 | 2p | 4.635910 | 0.206840 |
| 3 | 2p | 2.180020 | 0.310610 |
| 4 | 2p | 10.349800 | 0.008210 |
| ORB.ENERGY,a.u. | -2.343840 |
| NORM | 1.000007 | < R > | 0.878125 | < R2 > | 0.959259 | < 1/R > | 1.487062 | < 1/R**2 > | 3.109593 |
Total Energy= -97.60930806 a.u.
Kinetic Energy= 97.60926225 a.u.
Potential Energy= -195.21857031 a.u.
Virial Ratio = -2.00000047