(2p 5 ) 2 P Z=10 Ne +
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 | 9.861160 | -0.223410 | 0.914480 |
| 2 | 1s | 16.783100 | -0.006470 | 0.030220 |
| 3 | 2s | 3.879300 | 0.525870 | 0.005070 |
| 4 | 2s | 8.839980 | -0.105590 | 0.068920 |
| 5 | 2s | 2.527570 | 0.577630 | -0.001070 |
| ORB.ENERGY,a.u. | -2.619110 | -33.612330 | |
| NORM | 1.000003 | 1.000000 | < R > | 0.860330 | 0.157566 | < R2 > | 0.890547 | 0.033432 | < 1/R > | 1.685534 | 9.620039 | < 1/R**2 > | 11.735175 | 187.273963 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.571030 | 0.587220 |
| 2 | 2p | 4.723640 | 0.305220 |
| 3 | 2p | 1.752380 | 0.167180 |
| 4 | 2p | 9.811000 | 0.013850 |
| ORB.ENERGY,a.u. | -1.606580 |
| NORM | 1.000000 | < R > | 0.875865 | < R2 > | 0.982009 | < 1/R > | 1.536895 | < 1/R**2 > | 3.420054 |
Total Energy= -127.81776325 a.u.
Kinetic Energy= 127.81639900 a.u.
Potential Energy= -255.63416225 a.u.
Virial Ratio = -2.00001067