(2p 3 ) 4 S Z= 7 N 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 | 9.905100 | 0.354839 | -0.067498 |
| 2 | 1s | 5.742900 | 0.472579 | 0.434142 |
| 3 | 3s | 17.981600 | -0.001038 | -0.000315 |
| 4 | 2s | 8.308700 | 0.208492 | -0.080331 |
| 5 | 2s | 2.761100 | 0.001687 | -0.374128 |
| 6 | 2s | 1.822300 | 0.000206 | -0.522775 |
| 7 | 2s | 1.419100 | 0.000064 | -0.207735 |
| ORB.ENERGY,a.u. | -15.629060 | -0.945324 | |
| NORM | 0.999999 | 0.999999 | < R > | 0.228297 | 1.332276 | < R2 > | 0.070265 | 2.149436 | < 1/R > | 6.653232 | 1.078176 | < 1/R**2 > | 89.841891 | 4.753591 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.349000 | 0.006323 |
| 2 | 2p | 3.882700 | 0.082938 |
| 3 | 2p | 2.592000 | 0.260147 |
| 4 | 2p | 1.694600 | 0.418361 |
| 5 | 2p | 1.191400 | 0.308272 |
| ORB.ENERGY,a.u. | -0.567589 |
| NORM | 1.000000 | < R > | 1.409631 | < R2 > | 2.547642 | < 1/R > | 0.957690 | < 1/R**2 > | 1.336287 |
Total Energy= -54.40090751 a.u.
Kinetic Energy= 54.40092009 a.u.
Potential Energy= -108.80182760 a.u.
Virial Ratio = -1.99999977