(2p 1 ) 2 P Z=16 S 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 | 15.545800 | -0.311630 | 0.971970 |
| 2 | 1s | 27.174600 | -0.001950 | 0.020890 |
| 3 | 2s | 6.613150 | 1.202790 | 0.000120 |
| 4 | 2s | 12.756200 | -0.215010 | 0.012160 |
| ORB.ENERGY,a.u. | -21.659030 | -109.243350 | |
| NORM | 1.000005 | 0.999999 | < R > | 0.423882 | 0.096360 | < R2 > | 0.210180 | 0.012435 | < 1/R > | 3.464886 | 15.647430 | < 1/R**2 > | 48.530978 | 492.790886 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.395050 | 0.368620 |
| 2 | 2p | 12.042000 | 0.033710 |
| 3 | 2p | 6.301810 | 0.606560 |
| 4 | 2p | 22.723800 | 0.002210 |
| ORB.ENERGY,a.u. | -20.729980 |
| NORM | 0.999996 | < R > | 0.367237 | < R2 > | 0.163139 | < 1/R > | 3.438965 | < 1/R**2 > | 15.986619 |
Total Energy= -316.38405679 a.u.
Kinetic Energy= 316.38404858 a.u.
Potential Energy= -632.76810537 a.u.
Virial Ratio = -2.00000003