(2p 2 ) 3 P Z= 6 C 0
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 | 5.435990 | -0.208140 | 0.932620 |
| 2 | 1s | 9.482560 | -0.010710 | 0.069310 |
| 3 | 2s | 1.057490 | 0.080990 | 0.000830 |
| 4 | 2s | 1.524270 | 0.750450 | -0.001760 |
| 5 | 2s | 2.684350 | 0.335490 | 0.005590 |
| 6 | 2s | 4.200960 | -0.147650 | 0.003820 |
| ORB.ENERGY,a.u. | -0.705630 | -11.325540 | |
| NORM | 1.000008 | 0.999997 | < R > | 1.589342 | 0.268443 | < R2 > | 3.051710 | 0.097198 | < 1/R > | 0.896783 | 5.664378 | < 1/R**2 > | 3.255826 | 65.238686 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 0.980730 | 0.282410 |
| 2 | 2p | 1.443610 | 0.546970 |
| 3 | 2p | 2.600510 | 0.231950 |
| 4 | 2p | 6.510030 | 0.010250 |
| ORB.ENERGY,a.u. | -0.433335 |
| NORM | 1.000004 | < R > | 1.714503 | < R2 > | 3.747195 | < 1/R > | 0.783509 | < 1/R**2 > | 0.892075 |
Total Energy= -37.68855614 a.u.
Kinetic Energy= 37.68791869 a.u.
Potential Energy= -75.37647483 a.u.
Virial Ratio = -2.00001691