(2p 1 ) 2 P Z= 6 C +
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 | 5.540990 | -0.209230 | 0.923210 |
| 2 | 1s | 9.689370 | -0.014730 | 0.060020 |
| 3 | 2s | 2.144680 | 0.484420 | 0.002700 |
| 4 | 2s | 4.969790 | -0.099150 | 0.027580 |
| 5 | 2s | 1.568420 | 0.604830 | -0.001020 |
| ORB.ENERGY,a.u. | -1.153750 | -11.898240 | |
| NORM | 1.000009 | 1.000011 | < R > | 1.475565 | 0.268106 | < R2 > | 2.589839 | 0.096880 | < 1/R > | 0.961175 | 5.668550 | < 1/R**2 > | 3.717948 | 65.307638 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.877820 | 0.399810 |
| 2 | 2p | 3.078000 | 0.123010 |
| 3 | 2p | 1.392680 | 0.511890 |
| 4 | 2p | 7.011170 | 0.007800 |
| ORB.ENERGY,a.u. | -0.904760 |
| NORM | 1.000007 | < R > | 1.471725 | < R2 > | 2.685286 | < 1/R > | 0.885379 | < 1/R**2 > | 1.103612 |
Total Energy= -37.29251180 a.u.
Kinetic Energy= 37.29276590 a.u.
Potential Energy= -74.58527770 a.u.
Virial Ratio = -1.99999319