(2p 2 ) 3 P Z=10 Ne 4+
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 | 9.598070 | -0.255800 | 0.937730 |
| 2 | 1s | 16.148400 | -0.010020 | 0.039530 |
| 3 | 2s | 3.866030 | 0.525680 | 0.004890 |
| 4 | 2s | 8.561090 | -0.127690 | 0.031310 |
| 5 | 2s | 3.236730 | 0.585670 | -0.002700 |
| ORB.ENERGY,a.u. | -5.276210 | -37.239260 | |
| NORM | 1.000001 | 1.000019 | < R > | 0.766656 | 0.156993 | < R2 > | 0.692898 | 0.033124 | < 1/R > | 1.887009 | 9.641580 | < 1/R**2 > | 14.498725 | 187.897772 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 3.669940 | 0.526480 |
| 2 | 2p | 5.903790 | 0.121210 |
| 3 | 2p | 2.975310 | 0.374830 |
| 4 | 2p | 12.511800 | 0.005420 |
| ORB.ENERGY,a.u. | -4.671550 |
| NORM | 0.999999 | < R > | 0.699714 | < R2 > | 0.600162 | < 1/R > | 1.834504 | < 1/R**2 > | 4.641708 |
Total Energy= -120.54496054 a.u.
Kinetic Energy= 120.54680151 a.u.
Potential Energy= -241.09176206 a.u.
Virial Ratio = -1.99998473