(2p 2 ) 3 P 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 | 4.560450 | -0.171740 | 0.912380 |
| 2 | 1s | 8.114630 | -0.013980 | 0.066520 |
| 3 | 2s | 1.613520 | 0.611360 | 0.001640 |
| 4 | 2s | 4.075800 | -0.078700 | 0.034610 |
| 5 | 2s | 0.896240 | 0.491740 | -0.000180 |
| ORB.ENERGY,a.u. | -0.242340 | -7.424710 | |
| NORM | 1.000005 | 1.000005 | < R > | 2.118286 | 0.325932 | < R2 > | 5.536307 | 0.143443 | < 1/R > | 0.674353 | 4.673995 | < 1/R**2 > | 1.829164 | 44.538805 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.306780 | 0.168380 |
| 2 | 2p | 2.010880 | 0.158740 |
| 3 | 2p | 0.867300 | 0.454440 |
| 4 | 2p | 0.420520 | 0.362940 |
| 5 | 2p | 5.326150 | 0.008390 |
| ORB.ENERGY,a.u. | -0.026310 |
| NORM | 1.000008 | < R > | 3.171849 | < R2 > | 14.212374 | < 1/R > | 0.468810 | < 1/R**2 > | 0.349057 |
Total Energy= -24.51927182 a.u.
Kinetic Energy= 24.51971018 a.u.
Potential Energy= -49.03898200 a.u.
Virial Ratio = -1.99998212