(2p 1 ) 2 P Z= 5 B 0
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 | 4.445610 | -0.194840 | 0.927050 |
| 2 | 1s | 7.917960 | -0.012540 | 0.077800 |
| 3 | 2s | 0.867090 | 0.069410 | 0.000880 |
| 4 | 2s | 1.219240 | 0.752340 | -0.002000 |
| 5 | 2s | 2.072640 | 0.318560 | 0.004330 |
| 6 | 2s | 3.443320 | -0.126420 | 0.002700 |
| ORB.ENERGY,a.u. | -0.494690 | -7.695330 | |
| NORM | 1.000011 | 0.999998 | < R > | 1.977096 | 0.325866 | < R2 > | 4.709244 | 0.143361 | < 1/R > | 0.712887 | 4.674324 | < 1/R**2 > | 2.024951 | 44.541711 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 0.874810 | 0.536220 |
| 2 | 2p | 1.369920 | 0.403400 |
| 3 | 2p | 2.322620 | 0.116530 |
| 4 | 2p | 5.594810 | 0.008210 |
| ORB.ENERGY,a.u. | -0.309860 |
| NORM | 1.000000 | < R > | 2.204565 | < R2 > | 6.144496 | < 1/R > | 0.605025 | < 1/R**2 > | 0.529907 |
Total Energy= -24.52903690 a.u.
Kinetic Energy= 24.52901657 a.u.
Potential Energy= -49.05805347 a.u.
Virial Ratio = -2.00000083