(2p 2 ) 3 P Z= 9 F 3+
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 | 8.587790 | -0.244060 | 0.932250 |
| 2 | 1s | 14.484400 | -0.011400 | 0.044210 |
| 3 | 2s | 3.459440 | 0.488520 | 0.004960 |
| 4 | 2s | 7.725560 | -0.118380 | 0.032500 |
| 5 | 2s | 2.763120 | 0.615080 | -0.002400 |
| ORB.ENERGY,a.u. | -3.751500 | -29.247380 | |
| NORM | 1.000003 | 0.999986 | < R > | 0.880216 | 0.175220 | < R2 > | 0.915732 | 0.041293 | < 1/R > | 1.637535 | 8.645342 | < 1/R**2 > | 10.919435 | 151.237238 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.140910 | 0.463760 |
| 2 | 2p | 5.057030 | 0.144660 |
| 3 | 2p | 2.546000 | 0.418100 |
| 4 | 2p | 11.192900 | 0.005860 |
| ORB.ENERGY,a.u. | -3.231450 |
| NORM | 0.999986 | < R > | 0.817199 | < R2 > | 0.821608 | < 1/R > | 1.578004 | < 1/R**2 > | 3.454429 |
Total Energy= -95.31870484 a.u.
Kinetic Energy= 95.31862498 a.u.
Potential Energy= -190.63732981 a.u.
Virial Ratio = -2.00000084