(2p 1 ) 2 P Z= 5 B 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)
Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)
www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 1s - electron | 2s - electron | |
| 1 | 1s | 7.017800 | 0.381607 | -0.022549 |
| 2 | 1s | 3.946800 | 0.423958 | 0.321716 |
| 3 | 3s | 12.729700 | -0.001316 | -0.000452 |
| 4 | 3s | 2.764600 | -0.000822 | -0.072032 |
| 5 | 2s | 5.742000 | 0.237016 | -0.050313 |
| 6 | 2s | 1.543600 | 0.001062 | -0.484281 |
| 7 | 2s | 1.080200 | -0.000137 | -0.518986 |
| ORB.ENERGY,a.u. | -7.695335 | -0.494706 | |
| NORM | 1.000000 | 1.000000 | < R > | 0.325867 | 1.977064 | < R2 > | 0.143362 | 4.709127 | < 1/R > | 4.674341 | 0.712883 | < 1/R**2 > | 44.538033 | 2.024482 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.741600 | 0.007600 |
| 2 | 2p | 2.634100 | 0.045137 |
| 3 | 2p | 1.834000 | 0.184206 |
| 4 | 2p | 1.191900 | 0.394754 |
| 5 | 2p | 0.849400 | 0.432795 |
| ORB.ENERGY,a.u. | -0.309856 |
| NORM | 1.000001 | < R > | 2.204758 | < R2 > | 6.146073 | < 1/R > | 0.605006 | < 1/R**2 > | 0.529889 |
Total Energy= -24.52906658 a.u.
Kinetic Energy= 24.52907485 a.u.
Potential Energy= -49.05814143 a.u.
Virial Ratio = -1.99999966