(2s 1 ) 2 S Z=10 Ne 7+
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 | 9.485680 | -0.307040 | 0.964890 |
| 2 | 1s | 16.621600 | -0.005580 | 0.034830 |
| 3 | 2s | 4.158270 | 1.271480 | 0.000620 |
| 4 | 2s | 7.249200 | -0.286190 | 0.005150 |
| ORB.ENERGY,a.u. | -8.770230 | -42.178060 |
| NORM | 0.999998 | 0.999987 | < R > | 0.687967 | 0.156125 | < R2 > | 0.551993 | 0.032690 | < 1/R > | 2.123698 | 9.676439 | < 1/R**2 > | 18.207492 | 188.968805 |
Total Energy= -102.63002743 a.u.
Kinetic Energy= 102.63121328 a.u.
Potential Energy= -205.26124071 a.u.
Virial Ratio = -1.99998845