(2p 4 ) 3 P Z=17 Cl 9+
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 | 16.785600 | -0.288290 | 0.952700 |
| 2 | 1s | 28.594500 | -0.001800 | 0.018650 |
| 3 | 2s | 7.673490 | 0.190040 | 0.002430 |
| 4 | 2s | 14.432300 | -0.156040 | 0.037250 |
| 5 | 2s | 6.300090 | 0.950970 | -0.000810 |
| ORB.ENERGY,a.u. | -19.004910 | -115.267270 | |
| NORM | 1.000008 | 1.000004 | < R > | 0.420503 | 0.091029 | < R2 > | 0.207953 | 0.011120 | < 1/R > | 3.483927 | 16.590309 | < 1/R**2 > | 49.550050 | 554.592220 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.617240 | 0.578030 |
| 2 | 2p | 10.724700 | 0.137660 |
| 3 | 2p | 5.655620 | 0.305950 |
| 4 | 2p | 23.254900 | 0.002130 |
| ORB.ENERGY,a.u. | -17.103430 |
| NORM | 1.000008 | < R > | 0.373923 | < R2 > | 0.170904 | < 1/R > | 3.419590 | < 1/R**2 > | 16.030726 |
Total Energy= -417.33949192 a.u.
Kinetic Energy= 417.33602736 a.u.
Potential Energy= -834.67551928 a.u.
Virial Ratio = -2.00000830