(2s 1 ) 2 S Z= 3 Li 0
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 | 2.476730 | -0.146300 | 0.897860 |
| 2 | 1s | 4.698730 | -0.015200 | 0.111310 |
| 3 | 2s | 0.383500 | 0.003800 | -0.000080 |
| 4 | 2s | 0.660550 | 0.980500 | 0.001120 |
| 5 | 2s | 1.070000 | 0.109700 | -0.002160 |
| 6 | 2s | 1.632000 | -0.110200 | 0.008840 |
| ORB.ENERGY,a.u. | -0.196320 | -2.477730 |
| NORM | 0.999997 | 1.000017 | < R > | 3.873510 | 0.573139 | < R2 > | 17.737977 | 0.446821 | < 1/R > | 0.345442 | 2.685072 | < 1/R**2 > | 0.435957 | 14.890642 |
Total Energy= -7.43280914 a.u.
Kinetic Energy= 7.43292750 a.u.
Potential Energy= -14.86573664 a.u.
Virial Ratio = -1.99998408