(2p 3 ) 4 S Z=17 Cl 10+
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 | 16.640300 | -0.300500 | 0.962230 |
| 2 | 1s | 28.504400 | -0.000870 | 0.020480 |
| 3 | 2s | 7.585270 | 0.178170 | 0.003120 |
| 4 | 2s | 14.009100 | -0.171490 | 0.023760 |
| 5 | 2s | 6.546090 | 0.981970 | -0.001740 |
| ORB.ENERGY,a.u. | -20.942600 | -118.155670 | |
| NORM | 0.999997 | 1.000013 | < R > | 0.412055 | 0.090891 | < R2 > | 0.199261 | 0.011078 | < 1/R > | 3.559112 | 16.606588 | < 1/R**2 > | 51.537038 | 555.445274 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.268230 | 0.437020 |
| 2 | 2p | 11.508300 | 0.081710 |
| 3 | 2p | 6.167380 | 0.496750 |
| 4 | 2p | 22.623000 | 0.002310 |
| ORB.ENERGY,a.u. | -19.560230 |
| NORM | 0.999993 | < R > | 0.361157 | < R2 > | 0.158638 | < 1/R > | 3.519574 | < 1/R**2 > | 16.870773 |
Total Energy= -400.67117652 a.u.
Kinetic Energy= 400.66918956 a.u.
Potential Energy= -801.34036608 a.u.
Virial Ratio = -2.00000496