RETURN

(3p 3 ) 4 S       Z=18       Ar 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 18.090500 0.908840 -0.254190 0.084080
2 1s 27.153200 0.031970 -0.011520 0.005620
3 2s 6.868610 0.006410 1.012650 -0.388740
4 2s 16.606600 0.070980 -0.135390 0.053700
5 3s 3.329290 0.001470 0.008720 0.634150
6 3s 2.460950 -0.000720 -0.002730 0.526860
7 3s 5.984280 -0.003390 0.101310 -0.151450
ORB.ENERGY,a.u. -120.423000 -14.078900 -2.705940
NORM 1.000012 0.999992 1.000006
< R > 0.086093 0.411308 1.304117
< R2 > 0.009956 0.200135 1.943979
< 1/R > 17.554939 3.562971 1.048437
< 1/R**2 > 621.232523 52.188175 6.468758
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 7.656300 0.729630 -0.250700
2 2p 14.102200 0.052970 -0.016740
3 3p 2.935710 0.000660 0.656450
4 3p 2.170660 0.001350 0.432350
5 3p 6.044280 0.277410 -0.117130
ORB.ENERGY,a.u. -11.323650 -2.175300
NORM 1.000016 1.000007
< R > 0.374819 1.395835
< R2 > 0.173811 2.251185
< 1/R > 3.453798 0.957818
< 1/R**2 > 16.558065 2.008470

Total Energy= -523.86876230 a.u.

Kinetic Energy= 523.86683102 a.u.

Potential Energy= -1047.73559332 a.u.

Virial Ratio = -2.00000369

***** TESTING *****

1.0 - <1s 1s> = -0.1191E-04

1.0 - <2s 2s> = 0.7761E-05

1.0 - <3s 3s> = -0.6079E-05

1.0 - <2p 2p> = -0.1594E-04

1.0 - <3p 3p> = -0.6958E-05

<1s 2s> = 0.4647E-05

<1s 3s> = -0.1683E-05

<2s 3s> = -0.2193E-05

<2p 3p> = -0.9714E-05

RETURN