(2s 2 ) 1 S Z=15 P 11+
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 | 14.588600 | -0.313330 | 0.979360 |
| 2 | 1s | 27.628400 | -0.002520 | 0.015120 |
| 3 | 2s | 6.346390 | 1.231800 | -0.000410 |
| 4 | 2s | 11.811800 | -0.247660 | 0.010220 |
| ORB.ENERGY,a.u. | -20.370440 | -97.917820 |
| NORM | 1.000014 | 1.000003 | < R > | 0.446093 | 0.102724 | < R2 > | 0.232471 | 0.014122 | < 1/R > | 3.293413 | 14.670922 | < 1/R**2 > | 43.700391 | 433.104899 |
Total Energy= -258.50137722 a.u.
Kinetic Energy= 258.50462065 a.u.
Potential Energy= -517.00599787 a.u.
Virial Ratio = -1.99998745