RETURN

(3s 1 ) 2 S       Z=18       Ar 7+

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 18.148400 0.919950 -0.263680 -0.106090
2 1s 28.223500 0.022270 -0.006050 -0.001170
3 2s 6.897200 0.003610 1.026890 0.442320
4 2s 16.275200 0.070630 -0.138640 -0.057140
5 3s 3.337250 0.000210 -0.001580 -1.247240
6 3s 5.826440 -0.001230 0.098060 0.260290
ORB.ENERGY,a.u. -123.959330 -17.357500 -5.236360
NORM 0.999999 0.999996 1.000009
< R > 0.086060 0.409063 1.166063
< R2 > 0.009948 0.197695 1.539575
< 1/R > 17.559058 3.581599 1.190443
< 1/R**2 > 621.447969 52.680524 8.482708
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 5.841810 0.712240
2 2p 9.271050 0.301020
3 2p 16.209600 0.020620
ORB.ENERGY,a.u. -14.629620
NORM 1.000008
< R > 0.371472
< R2 > 0.170198
< 1/R > 3.476692
< 1/R**2 > 16.746502

Total Energy= -511.20335229 a.u.

Kinetic Energy= 511.21468351 a.u.

Potential Energy= -1022.41803580 a.u.

Virial Ratio = -1.99997783

***** TESTING *****

1.0 - <1s 1s> = 0.1004E-05

1.0 - <2s 2s> = 0.3786E-05

1.0 - <3s 3s> = -0.9056E-05

1.0 - <2p 2p> = -0.8253E-05

<1s 2s> = -0.4246E-05

<1s 3s> = -0.3877E-05

<2s 3s> = -0.3054E-05

RETURN