(2p 4 ) 3 P Z=13 Al 5+
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 | 12.682600 | -0.266380 | 0.943970 |
| 2 | 1s | 21.350100 | -0.004660 | 0.028220 |
| 3 | 2s | 6.021690 | 0.231760 | 0.004260 |
| 4 | 2s | 11.004500 | -0.137930 | 0.035960 |
| 5 | 2s | 4.353860 | 0.895490 | -0.000930 |
| ORB.ENERGY,a.u. | -8.581020 | -63.166890 | |
| NORM | 1.000004 | 0.999989 | < R > | 0.584991 | 0.120000 | < R2 > | 0.404457 | 0.019353 | < 1/R > | 2.488009 | 12.605447 | < 1/R**2 > | 25.365649 | 320.783666 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.465720 | 0.596210 |
| 2 | 2p | 7.449640 | 0.194120 |
| 3 | 2p | 3.683660 | 0.240360 |
| 4 | 2p | 16.776500 | 0.004010 |
| ORB.ENERGY,a.u. | -7.257030 |
| NORM | 1.000013 | < R > | 0.536969 | < R2 > | 0.355689 | < 1/R > | 2.407399 | < 1/R**2 > | 8.047074 |
Total Energy= -230.04661748 a.u.
Kinetic Energy= 230.04420054 a.u.
Potential Energy= -460.09081803 a.u.
Virial Ratio = -2.00001051