(2p 1 ) 2 P Z=13 Al 8+
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 | 12.523500 | -0.297580 | 0.964710 |
| 2 | 1s | 21.627300 | -0.004440 | 0.027900 |
| 3 | 2s | 5.217670 | 0.301280 | 0.015210 |
| 4 | 2s | 10.485200 | -0.183960 | 0.012610 |
| 5 | 2s | 5.124440 | 0.869510 | -0.014380 |
| ORB.ENERGY,a.u. | -12.875010 | -69.523880 | |
| NORM | 1.000012 | 1.000008 | < R > | 0.538366 | 0.119328 | < R2 > | 0.339397 | 0.019088 | < 1/R > | 2.714067 | 12.650560 | < 1/R**2 > | 29.817991 | 322.550780 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.606480 | 0.427040 |
| 2 | 2p | 9.040800 | 0.053640 |
| 3 | 2p | 4.825580 | 0.530150 |
| 4 | 2p | 17.401800 | 0.003180 |
| ORB.ENERGY,a.u. | -12.150020 |
| NORM | 1.000004 | < R > | 0.472000 | < R2 > | 0.270064 | < 1/R > | 2.683377 | < 1/R**2 > | 9.771120 |
Total Energy= -203.77139860 a.u.
Kinetic Energy= 203.77023926 a.u.
Potential Energy= -407.54163786 a.u.
Virial Ratio = -2.00000569