(2p 5 ) 2 P Z=17 Cl 8+
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 | 16.860200 | -0.275850 | 0.940980 |
| 2 | 1s | 27.773800 | -0.003970 | 0.021690 |
| 3 | 2s | 7.422880 | 0.265900 | 0.005170 |
| 4 | 2s | 14.916600 | -0.141320 | 0.046410 |
| 5 | 2s | 6.021750 | 0.858080 | -0.002160 |
| ORB.ENERGY,a.u. | -17.145090 | -112.532070 | |
| NORM | 0.999998 | 0.999993 | < R > | 0.429245 | 0.091150 | < R2 > | 0.217196 | 0.011156 | < 1/R > | 3.409833 | 16.576136 | < 1/R**2 > | 47.623996 | 553.866025 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.270290 | 0.574800 |
| 2 | 2p | 10.257300 | 0.176540 |
| 3 | 2p | 5.293040 | 0.275380 |
| 4 | 2p | 21.726800 | 0.002940 |
| ORB.ENERGY,a.u. | -14.900520 |
| NORM | 0.999986 | < R > | 0.386803 | < R2 > | 0.183817 | < 1/R > | 3.325015 | < 1/R**2 > | 15.254540 |
Total Energy= -432.00302587 a.u.
Kinetic Energy= 431.99961736 a.u.
Potential Energy= -864.00264323 a.u.
Virial Ratio = -2.00000789