(1s 2 ) 1 S Z=15 P 13+
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 | 1s- electron | |
| 1 | 1s | 14.448900 | 0.978300 |
| 2 | 1s | 25.916900 | 0.025760 |
| 3 | 1s | 36.273100 | -0.001440 |
| ORB.ENERGY,a.u. | -103.291690 |
| NORM | 1.000018 | < R > | 0.102572 | < R2 > | 0.014073 | < 1/R > | 14.687741 | < 1/R**2 > | 433.902815 |
Total Energy= -215.73970157 a.u.
Kinetic Energy= 215.73946812 a.u.
Potential Energy= -431.47916969 a.u.
Virial Ratio = -2.00000108