(2p 5 ) 2 P Z=18 Ar 9+
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 | 17.818600 | -0.286740 | 0.946450 |
| 2 | 1s | 29.028700 | -0.001080 | 0.021310 |
| 3 | 2s | 7.809530 | 0.323430 | 0.002620 |
| 4 | 2s | 15.386100 | -0.148250 | 0.041500 |
| 5 | 2s | 6.452670 | 0.811640 | -0.000820 |
| ORB.ENERGY,a.u. | -20.228770 | -127.823010 | |
| NORM | 1.000001 | 1.000013 | < R > | 0.400554 | 0.085957 | < R2 > | 0.188962 | 0.009918 | < 1/R > | 3.658772 | 17.572786 | < 1/R**2 > | 54.773789 | 622.213160 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.775180 | 0.582630 |
| 2 | 2p | 11.008600 | 0.167810 |
| 3 | 2p | 5.770230 | 0.274230 |
| 4 | 2p | 22.984200 | 0.002740 |
| ORB.ENERGY,a.u. | -17.807360 |
| NORM | 0.999984 | < R > | 0.358706 | < R2 > | 0.157785 | < 1/R > | 3.577395 | < 1/R**2 > | 17.612359 |
Total Energy= -490.48133510 a.u.
Kinetic Energy= 490.48220759 a.u.
Potential Energy= -980.96354269 a.u.
Virial Ratio = -1.99999822