(2p 6 ) 1 S Z=17 Cl 7+
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 | 16.856900 | -0.270210 | 0.931430 |
| 2 | 1s | 26.215100 | -0.004120 | 0.028310 |
| 3 | 2s | 7.653690 | 0.278630 | 0.003730 |
| 4 | 2s | 14.847700 | -0.137260 | 0.050310 |
| 5 | 2s | 5.776520 | 0.844930 | -0.000700 |
| ORB.ENERGY,a.u. | -15.364260 | -109.952040 | |
| NORM | 0.999997 | 0.999996 | < R > | 0.438355 | 0.091258 | < R2 > | 0.227137 | 0.011189 | < 1/R > | 3.336995 | 16.564216 | < 1/R**2 > | 45.756442 | 553.218419 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.042800 | 0.541090 |
| 2 | 2p | 9.960010 | 0.202340 |
| 3 | 2p | 4.965870 | 0.288790 |
| 4 | 2p | 21.011800 | 0.003670 |
| ORB.ENERGY,a.u. | -12.871440 |
| NORM | 0.999999 | < R > | 0.400269 | < R2 > | 0.197923 | < 1/R > | 3.233213 | < 1/R**2 > | 14.520274 |
Total Energy= -444.76326958 a.u.
Kinetic Energy= 444.76301480 a.u.
Potential Energy= -889.52628438 a.u.
Virial Ratio = -2.00000057