(3p 5 ) 2 P Z=17 Cl 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 | 23.791800 | 0.357615 | 0.072699 | 0.032061 |
| 2 | 1s | 14.487200 | 0.484997 | -0.499909 | -0.172436 |
| 3 | 2s | 20.832600 | 0.187615 | 0.056841 | 0.024503 |
| 4 | 2s | 9.434200 | -0.000352 | 0.013158 | 0.018179 |
| 5 | 2s | 6.416000 | 0.002796 | 0.883708 | 0.140693 |
| 6 | 2s | 4.767100 | -0.001073 | 0.214427 | 0.342425 |
| 7 | 3s | 44.448400 | -0.000427 | 0.000223 | 0.000064 |
| 8 | 3s | 3.570400 | 0.000168 | -0.001859 | -0.353160 |
| 9 | 3s | 2.374300 | -0.000089 | 0.002000 | -0.600895 |
| 10 | 3s | 1.661000 | 0.000017 | 0.000024 | -0.254301 |
| ORB.ENERGY,a.u. | -104.884420 | -10.607480 | -1.072912 | |
| NORM | 1.000000 | 1.000001 | 1.000001 | < R > | 0.091296 | 0.441715 | 1.555631 | < R2 > | 0.011200 | 0.231194 | 2.812960 | < 1/R > | 16.559694 | 3.314400 | 0.874886 | < 1/R**2 > | 552.979393 | 45.207730 | 4.434563 |
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2p - electron | 3p - electron | |
| 1 | 2p | 24.439600 | -0.001409 | 0.001525 |
| 2 | 2p | 11.490900 | 0.129060 | -0.045154 |
| 3 | 2p | 6.672400 | 0.511775 | -0.095725 |
| 4 | 2p | 4.855900 | 0.404231 | -0.176763 |
| 5 | 3p | 18.980800 | -0.007959 | 0.005308 |
| 6 | 3p | 2.992600 | 0.004770 | 0.354699 |
| 7 | 3p | 1.897000 | 0.000703 | 0.523394 |
| 8 | 3p | 1.258600 | 0.000479 | 0.257066 |
| ORB.ENERGY,a.u. | -8.072227 | -0.506400 |
| NORM | 1.000001 | 1.000002 | < R > | 0.405716 | 1.842027 | < R2 > | 0.204326 | 4.059184 | < 1/R > | 3.201540 | 0.733288 | < 1/R**2 > | 14.277883 | 1.201124 |
Total Energy= -459.48221055 a.u.
Kinetic Energy= 459.48226189 a.u.
Potential Energy= -918.96447245 a.u.
Virial Ratio = -1.99999989