(3p 4 ) 3 P Z=17 Cl +
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 | 1s - electron | 2s - electron | 3s - electron | |
| 1 | 1s | 16.410900 | 0.911790 | -0.265960 | -0.085050 |
| 2 | 1s | 23.560000 | 0.066690 | -0.012760 | -0.002830 |
| 3 | 2s | 7.130380 | 0.006100 | 0.821570 | 0.275710 |
| 4 | 2s | 14.870100 | 0.027360 | -0.128100 | -0.041570 |
| 5 | 3s | 2.939410 | 0.000500 | 0.008660 | -0.637820 |
| 6 | 3s | 1.973000 | -0.000250 | -0.001650 | -0.492620 |
| 7 | 3s | 6.167100 | -0.002080 | 0.324950 | 0.193920 |
| ORB.ENERGY,a.u. | -105.360990 | -11.076230 | -1.470100 | |
| NORM | 1.000020 | 0.999988 | 1.000009 | < R > | 0.091295 | 0.441487 | 1.506627 | < R2 > | 0.011200 | 0.230921 | 2.618756 | < 1/R > | 16.560227 | 3.315869 | 0.901736 | < 1/R**2 > | 552.986967 | 45.245007 | 4.716971 |
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2p - electron | 3p - electron | |
| 1 | 2p | 7.495260 | 0.674020 | -0.199500 |
| 2 | 2p | 13.711600 | 0.042010 | -0.011200 |
| 3 | 3p | 2.648280 | 0.008790 | 0.572980 |
| 4 | 3p | 1.657060 | -0.001040 | 0.521260 |
| 5 | 3p | 5.829700 | 0.348450 | -0.114540 |
| ORB.ENERGY,a.u. | -8.539130 | -0.938790 |
| NORM | 1.000012 | 0.999988 | < R > | 0.405530 | 1.708152 | < R2 > | 0.204080 | 3.426188 | < 1/R > | 3.202546 | 0.782962 | < 1/R**2 > | 14.284920 | 1.356264 |
Total Energy= -459.05297043 a.u.
Kinetic Energy= 459.04785201 a.u.
Potential Energy= -918.10082244 a.u.
Virial Ratio = -2.00001115