RETURN

(3s 2 ) 1 S       Z=18       Ar 6+

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 18.038900 0.923000 -0.267140 0.101440
2 1s 27.626400 0.025770 -0.005690 0.001670
3 2s 7.017990 0.003690 0.993240 -0.410670
4 2s 16.113800 0.063050 -0.137990 0.055920
5 3s 3.258620 0.001130 -0.006050 0.939650
6 3s 2.934170 -0.000830 0.004080 0.249280
7 3s 6.085680 -0.001400 0.138300 -0.214510
ORB.ENERGY,a.u. -122.974960 -16.462070 -4.484660
NORM 0.999995 1.000013 0.999994
< R > 0.086062 0.408959 1.200986
< R2 > 0.009948 0.197556 1.635109
< 1/R > 17.558636 3.582363 1.147179
< 1/R**2 > 621.407601 52.695748 7.802694
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 5.829310 0.725290
2 2p 9.518540 0.297260
3 2p 17.938400 0.012060
ORB.ENERGY,a.u. -13.706890
NORM 0.999995
< R > 0.372643
< R2 > 0.171408
< 1/R > 3.468339
< 1/R**2 > 16.677269

Total Energy= -515.67978887 a.u.

Kinetic Energy= 515.68005559 a.u.

Potential Energy= -1031.35984446 a.u.

Virial Ratio = -1.99999948

***** TESTING *****

1.0 - <1s 1s> = 0.4862E-05

1.0 - <2s 2s> = -0.1311E-04

1.0 - <3s 3s> = 0.5925E-05

1.0 - <2p 2p> = 0.5493E-05

<1s 2s> = 0.5319E-05

<1s 3s> = 0.2628E-05

<2s 3s> = -0.1906E-05

RETURN