(2p 2 ) 3 P Z=17 Cl 11+
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 | 16.619600 | -0.305530 | 0.966300 |
| 2 | 1s | 28.701600 | -0.001840 | 0.019710 |
| 3 | 2s | 6.874740 | 1.175540 | 0.000300 |
| 4 | 2s | 13.934800 | -0.189190 | 0.020380 |
| ORB.ENERGY,a.u. | -22.977030 | -121.245140 | |
| NORM | 1.000007 | 1.000004 | < R > | 0.403787 | 0.090728 | < R2 > | 0.190985 | 0.011030 | < 1/R > | 3.636796 | 16.625524 | < 1/R**2 > | 53.631239 | 556.428037 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.493510 | 0.478560 |
| 2 | 2p | 12.371300 | 0.053240 |
| 3 | 2p | 6.421650 | 0.480400 |
| 4 | 2p | 23.864700 | 0.001660 |
| ORB.ENERGY,a.u. | -21.779550 |
| NORM | 0.999989 | < R > | 0.351261 | < R2 > | 0.149585 | < 1/R > | 3.605026 | < 1/R**2 > | 17.622563 |
Total Energy= -381.16383770 a.u.
Kinetic Energy= 381.16618585 a.u.
Potential Energy= -762.33002355 a.u.
Virial Ratio = -1.99999384