(3p 3 ) 4 S Z=15 P 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 | 3s - electron | |
| 1 | 1s | 20.826400 | 0.378728 | 0.067068 | 0.026409 |
| 2 | 1s | 12.632900 | 0.454633 | -0.483053 | -0.149611 |
| 3 | 2s | 18.176800 | 0.198318 | 0.055573 | 0.021237 |
| 4 | 2s | 6.986500 | 0.001102 | 0.172637 | 0.065512 |
| 5 | 2s | 5.134000 | 0.001500 | 0.826915 | 0.119933 |
| 6 | 2s | 3.731100 | -0.000594 | 0.114274 | 0.273929 |
| 7 | 3s | 39.539700 | -0.000464 | 0.000249 | 0.000057 |
| 8 | 3s | 2.955800 | 0.000130 | -0.003280 | -0.321673 |
| 9 | 3s | 1.940700 | -0.000057 | 0.001381 | -0.583392 |
| 10 | 3s | 1.361600 | 0.000011 | -0.000023 | -0.293770 |
| ORB.ENERGY,a.u. | -79.969714 | -7.511095 | -0.696416 | |
| NORM | 1.000002 | 1.000000 | 0.999999 | < R > | 0.103805 | 0.515660 | 1.932683 | < R2 > | 0.014488 | 0.315921 | 4.347082 | < 1/R > | 14.573568 | 2.831706 | 0.694731 | < 1/R**2 > | 428.606516 | 33.056656 | 2.712867 |
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2p - electron | 3p - electron | |
| 1 | 2p | 20.297400 | 0.000934 | 0.000893 |
| 2 | 2p | 9.316100 | 0.158097 | -0.048486 |
| 3 | 2p | 5.519900 | 0.499724 | -0.088168 |
| 4 | 2p | 3.951700 | 0.389661 | -0.136009 |
| 5 | 3p | 15.563300 | -0.004175 | 0.004247 |
| 6 | 3p | 2.282600 | 0.003823 | 0.325638 |
| 7 | 3p | 1.496800 | -0.000307 | 0.522331 |
| 8 | 3p | 1.052700 | 0.000144 | 0.255540 |
| ORB.ENERGY,a.u. | -5.400958 | -0.391708 |
| NORM | 0.999999 | 1.000000 | < R > | 0.483400 | 2.322713 | < R2 > | 0.291797 | 6.389637 | < 1/R > | 2.706267 | 0.570152 | < 1/R**2 > | 10.283985 | 0.715750 |
Total Energy= -340.71899769 a.u.
Kinetic Energy= 340.71865457 a.u.
Potential Energy= -681.43765226 a.u.
Virial Ratio = -2.00000101