(2p 3 ) 4 S Z=13 Al 6+
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 | 12.595900 | -0.276970 | 0.951470 |
| 2 | 1s | 21.312000 | -0.004840 | 0.029720 |
| 3 | 2s | 5.974800 | 0.198550 | 0.004590 |
| 4 | 2s | 10.851100 | -0.146940 | 0.025280 |
| 5 | 2s | 4.586010 | 0.937250 | -0.001630 |
| ORB.ENERGY,a.u. | -9.919820 | -65.096280 | |
| NORM | 0.999989 | 1.000010 | < R > | 0.568983 | 0.119822 | < R2 > | 0.381316 | 0.019282 | < 1/R > | 2.560273 | 12.617447 | < 1/R**2 > | 26.757151 | 321.253838 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.972030 | 0.451280 |
| 2 | 2p | 7.748630 | 0.141290 |
| 3 | 2p | 4.207930 | 0.428320 |
| 4 | 2p | 16.585200 | 0.004490 |
| ORB.ENERGY,a.u. | -8.942680 |
| NORM | 1.000009 | < R > | 0.510264 | < R2 > | 0.318600 | < 1/R > | 2.509657 | < 1/R**2 > | 8.655752 |
Total Energy= -223.11984990 a.u.
Kinetic Energy= 223.11865171 a.u.
Potential Energy= -446.23850161 a.u.
Virial Ratio = -2.00000537