RETURN

(3s 2 ) 1 S       Z=17       Cl 5+

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 16.980500 0.917960 -0.258240 0.093700
2 1s 26.129200 0.030210 -0.008850 0.002900
3 2s 6.536730 0.006050 0.983820 -0.390540
4 2s 15.458300 0.062720 -0.132020 0.051500
5 3s 3.004350 0.002510 -0.006750 0.802640
6 3s 2.590250 -0.001710 0.004030 0.369890
7 3s 5.580600 -0.003060 0.142020 -0.195650
ORB.ENERGY,a.u. -108.125320 -13.699010 -3.485980
NORM 0.999999 1.000004 0.999994
< R > 0.091261 0.438837 1.327783
< R2 > 0.011190 0.227775 2.000399
< 1/R > 16.563644 3.334728 1.030470
< 1/R**2 > 553.200301 45.717258 6.250080
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 5.340410 0.715810
2 2p 8.850710 0.309090
3 2p 17.030000 0.012540
ORB.ENERGY,a.u. -11.156640
NORM 1.000012
< R > 0.402971
< R2 > 0.200939
< 1/R > 3.216742
< 1/R**2 > 14.392626

Total Energy= -452.41016494 a.u.

Kinetic Energy= 452.42761921 a.u.

Potential Energy= -904.83778415 a.u.

Virial Ratio = -1.99996142

***** TESTING *****

1.0 - <1s 1s> = 0.7646E-06

1.0 - <2s 2s> = -0.3758E-05

1.0 - <3s 3s> = 0.5979E-05

1.0 - <2p 2p> = -0.1166E-04

<1s 2s> = -0.2666E-05

<1s 3s> = 0.2953E-05

<2s 3s> = -0.2733E-05

RETURN