(2p 4 ) 3 P Z=10 Ne 2+
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 | 9.650270 | -0.240990 | 0.936360 |
| 2 | 1s | 16.407500 | -0.006120 | 0.035090 |
| 3 | 2s | 4.393380 | 0.347530 | 0.003300 |
| 4 | 2s | 8.270190 | -0.125010 | 0.038530 |
| 5 | 2s | 2.875110 | 0.775880 | -0.000180 |
| ORB.ENERGY,a.u. | -3.408550 | -33.612330 | |
| NORM | 0.999996 | 1.000006 | < R > | 0.828155 | 0.157456 | < R2 > | 0.818212 | 0.033372 | < 1/R > | 1.746762 | 9.624137 | < 1/R**2 > | 12.539864 | 187.383195 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.856760 | 0.624270 |
| 2 | 2p | 5.052750 | 0.259330 |
| 3 | 2p | 2.124060 | 0.162060 |
| 4 | 2p | 11.290500 | 0.008250 |
| ORB.ENERGY,a.u. | -2.515930 |
| NORM | 0.999999 | < R > | 0.804484 | < R2 > | 0.812255 | < 1/R > | 1.638738 | < 1/R**2 > | 3.810883 |
Total Energy= -126.37245661 a.u.
Kinetic Energy= 126.37125237 a.u.
Potential Energy= -252.74370898 a.u.
Virial Ratio = -2.00000953