(2p 2 ) 3 P Z=13 Al 7+
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 | 12.619700 | -0.284340 | 0.954320 |
| 2 | 1s | 21.523200 | -0.004990 | 0.027230 |
| 3 | 2s | 5.276110 | 0.476110 | 0.002710 |
| 4 | 2s | 10.822800 | -0.158540 | 0.026060 |
| 5 | 2s | 4.734860 | 0.667060 | -0.001690 |
| ORB.ENERGY,a.u. | -11.358620 | -67.233250 | |
| NORM | 0.999989 | 1.000008 | < R > | 0.553254 | 0.119595 | < R2 > | 0.359402 | 0.019192 | < 1/R > | 2.636601 | 12.632562 | < 1/R**2 > | 28.261410 | 321.835384 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.203470 | 0.551980 |
| 2 | 2p | 8.372660 | 0.092730 |
| 3 | 2p | 4.432740 | 0.371150 |
| 4 | 2p | 17.017800 | 0.003500 |
| ORB.ENERGY,a.u. | -10.499850 |
| NORM | 0.999994 | < R > | 0.490279 | < R2 > | 0.292655 | < 1/R > | 2.596593 | < 1/R**2 > | 9.204262 |
Total Energy= -214.23117289 a.u.
Kinetic Energy= 214.23146295 a.u.
Potential Energy= -428.46263585 a.u.
Virial Ratio = -1.99999865