(2p 3 ) 4 S Z= 7 N 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 | 6.457390 | -0.216770 | 0.937800 |
| 2 | 1s | 11.172000 | -0.008460 | 0.058490 |
| 3 | 2s | 1.364050 | 0.179910 | 0.000930 |
| 4 | 2s | 1.897340 | 0.674160 | -0.001700 |
| 5 | 2s | 3.252910 | 0.312970 | 0.005740 |
| 6 | 2s | 5.082380 | -0.144970 | 0.009570 |
| ORB.ENERGY,a.u. | -0.945310 | -15.629090 | |
| NORM | 1.000011 | 1.000012 | < R > | 1.332295 | 0.228300 | < R2 > | 2.149463 | 0.070265 | < 1/R > | 1.078189 | 6.653299 | < 1/R**2 > | 4.754180 | 89.851368 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.160680 | 0.266390 |
| 2 | 2p | 1.704720 | 0.523190 |
| 3 | 2p | 3.039350 | 0.273530 |
| 4 | 2p | 7.174820 | 0.012920 |
| ORB.ENERGY,a.u. | -0.567580 |
| NORM | 0.999993 | < R > | 1.409547 | < R2 > | 2.547066 | < 1/R > | 0.957683 | < 1/R**2 > | 1.336240 |
Total Energy= -54.40130969 a.u.
Kinetic Energy= 54.40122537 a.u.
Potential Energy= -108.80253506 a.u.
Virial Ratio = -2.00000155