(2s 2 ) 1 S Z= 5 B +
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 | 4.429940 | -0.202880 | 0.928010 |
| 2 | 1s | 7.863360 | -0.019420 | 0.080630 |
| 3 | 2s | 1.592410 | 0.734900 | 0.003200 |
| 4 | 2s | 4.010220 | -0.092180 | -0.000810 |
| 5 | 2s | 1.250210 | 0.345270 | -0.001980 |
| ORB.ENERGY,a.u. | -0.873810 | -8.185930 |
| NORM | 1.000001 | 1.000002 | < R > | 1.798191 | 0.325269 | < R2 > | 3.825901 | 0.142679 | < 1/R > | 0.780148 | 4.679186 | < 1/R**2 > | 2.415014 | 44.607579 |
Total Energy= -24.23760307 a.u.
Kinetic Energy= 24.23761135 a.u.
Potential Energy= -48.47521441 a.u.
Virial Ratio = -1.99999966