(2p 3 ) 4 S Z=14 Si 7+
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 | 13.690900 | -0.280830 | 0.950530 |
| 2 | 1s | 23.276000 | -0.003910 | 0.024480 |
| 3 | 2s | 6.340030 | 0.161760 | 0.002810 |
| 4 | 2s | 11.826600 | -0.150170 | 0.033160 |
| 5 | 2s | 5.097590 | 0.973380 | -0.000970 |
| ORB.ENERGY,a.u. | -12.299480 | -76.858590 | |
| NORM | 1.000003 | 1.000009 | < R > | 0.519426 | 0.110997 | < R2 > | 0.317351 | 0.016539 | < 1/R > | 2.809927 | 13.614189 | < 1/R**2 > | 32.199818 | 373.795187 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.708900 | 0.443520 |
| 2 | 2p | 8.961740 | 0.100410 |
| 3 | 2p | 4.679000 | 0.475710 |
| 4 | 2p | 18.300000 | 0.003450 |
| ORB.ENERGY,a.u. | -11.220970 |
| NORM | 0.999996 | < R > | 0.462419 | < R2 > | 0.261169 | < 1/R > | 2.762726 | < 1/R**2 > | 10.458970 |
Total Energy= -262.63019168 a.u.
Kinetic Energy= 262.62951823 a.u.
Potential Energy= -525.25970991 a.u.
Virial Ratio = -2.00000256