(2s 1 ) 2 S Z=15 P 12+
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 | 14.534300 | -0.328000 | 0.979000 |
| 2 | 1s | 26.289100 | -0.001050 | 0.018780 |
| 3 | 2s | 6.623030 | 1.314700 | 0.000140 |
| 4 | 2s | 11.150400 | -0.327320 | 0.006040 |
| ORB.ENERGY,a.u. | -22.404650 | -100.555860 |
| NORM | 0.999992 | 0.999997 | < R > | 0.436801 | 0.102698 | < R2 > | 0.222505 | 0.014117 | < 1/R > | 3.376863 | 14.675056 | < 1/R**2 > | 45.947410 | 433.314804 |
Total Energy= -238.13963199 a.u.
Kinetic Energy= 238.14110431 a.u.
Potential Energy= -476.28073630 a.u.
Virial Ratio = -1.99999382