RETURN

(3p 2 ) 3 P       Z=17       Cl 3+

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 17.021100 0.923980 -0.263370 0.087360
2 1s 27.091100 0.023950 -0.004820 0.002200
3 2s 6.532210 0.005780 0.976950 -0.364530
4 2s 15.326600 0.063250 -0.128840 0.048850
5 3s 3.009600 0.001280 0.006630 0.638230
6 3s 2.286710 -0.000690 -0.002600 0.506540
7 3s 5.656030 -0.002800 0.143440 -0.155150
ORB.ENERGY,a.u. -106.584720 -12.253170 -2.403360
NORM 0.999998 0.999996 0.999995
< R > 0.091280 0.440526 1.411687
< R2 > 0.011195 0.229765 2.275218
< 1/R > 16.561300 3.322467 0.963839
< 1/R**2 > 553.089758 45.404091 5.428325
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 7.422120 0.691980 -0.232790
2 2p 13.908500 0.040970 -0.012730
3 3p 2.629700 0.004450 0.673780
4 3p 2.015350 -0.000120 0.403970
5 3p 5.751400 0.332420 -0.128970
ORB.ENERGY,a.u. -9.712590 -1.941880
NORM 1.000001 0.999996
< R > 0.404793 1.521495
< R2 > 0.203209 2.669458
< 1/R > 3.206765 0.876740
< 1/R**2 > 14.318042 1.689301

Total Energy= -456.78825143 a.u.

Kinetic Energy= 456.78289951 a.u.

Potential Energy= -913.57115094 a.u.

Virial Ratio = -2.00001172

***** TESTING *****

1.0 - <1s 1s> = 0.1689E-05

1.0 - <2s 2s> = 0.4172E-05

1.0 - <3s 3s> = 0.4965E-05

1.0 - <2p 2p> = -0.1480E-05

1.0 - <3p 3p> = 0.3983E-05

<1s 2s> = -0.8749E-05

<1s 3s> = 0.2247E-05

<2s 3s> = -0.1389E-05

<2p 3p> = 0.1009E-05

RETURN