(2p 2 ) 3 P Z= 7 N +
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 | 6.423210 | -0.205400 | 0.916480 |
| 2 | 1s | 10.614300 | -0.022030 | 0.076780 |
| 3 | 2s | 2.534450 | 0.523720 | 0.005390 |
| 4 | 2s | 6.156030 | -0.093360 | 0.013930 |
| 5 | 2s | 1.791670 | 0.564490 | -0.002000 |
| ORB.ENERGY,a.u. | -1.462470 | -16.284550 | |
| NORM | 0.999997 | 0.999979 | < R > | 1.252841 | 0.228078 | < R2 > | 1.874552 | 0.070089 | < 1/R > | 1.140839 | 6.656572 | < 1/R**2 > | 5.288757 | 89.908393 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.975950 | 0.562890 |
| 2 | 2p | 3.385770 | 0.202560 |
| 3 | 2p | 1.478880 | 0.276100 |
| 4 | 2p | 8.001930 | 0.008840 |
| ORB.ENERGY,a.u. | -1.110060 |
| NORM | 0.999997 | < R > | 1.243656 | < R2 > | 1.932550 | < 1/R > | 1.055969 | < 1/R**2 > | 1.580500 |
Total Energy= -53.88728603 a.u.
Kinetic Energy= 53.88662152 a.u.
Potential Energy= -107.77390755 a.u.
Virial Ratio = -2.00001233