(2p 3 ) 4 S Z=10 Ne 3+
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 | 9.560620 | -0.251390 | 0.940600 |
| 2 | 1s | 16.158700 | -0.007620 | 0.040290 |
| 3 | 2s | 4.353680 | 0.306300 | 0.005030 |
| 4 | 2s | 8.315400 | -0.124980 | 0.026450 |
| 5 | 2s | 3.096260 | 0.812730 | -0.001380 |
| ORB.ENERGY,a.u. | -4.288870 | -35.827200 | |
| NORM | 1.000000 | 0.999991 | < R > | 0.797243 | 0.157270 | < R2 > | 0.753415 | 0.033272 | < 1/R > | 1.813375 | 9.630659 | < 1/R**2 > | 13.451689 | 187.583048 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.333270 | 0.523450 |
| 2 | 2p | 5.447940 | 0.182840 |
| 3 | 2p | 2.677220 | 0.324510 |
| 4 | 2p | 11.934500 | 0.006640 |
| ORB.ENERGY,a.u. | -3.615170 |
| NORM | 0.999999 | < R > | 0.742707 | < R2 > | 0.681797 | < 1/R > | 1.745075 | < 1/R**2 > | 4.245671 |
Total Energy= -124.10351654 a.u.
Kinetic Energy= 124.10315241 a.u.
Potential Energy= -248.20666895 a.u.
Virial Ratio = -2.00000293