RETURN

(3p 2 ) 3 P       Z=18       Ar 4+

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 17.897500 0.932550 -0.271360 0.094710
2 1s 28.366100 0.025510 -0.004390 0.002240
3 2s 6.970320 0.005780 1.000370 -0.395480
4 2s 16.031600 0.051330 -0.132030 0.053380
5 3s 3.270800 0.001550 0.002570 0.757550
6 3s 2.541300 -0.000850 -0.000710 0.410010
7 3s 5.994180 -0.002970 0.126810 -0.173290
ORB.ENERGY,a.u. -121.204290 -14.816150 -3.267040
NORM 0.999994 0.999994 0.999996
< R > 0.086083 0.410673 1.267538
< R2 > 0.009954 0.199436 1.830553
< 1/R > 17.555649 3.568157 1.080989
< 1/R**2 > 621.295389 52.318278 6.894208
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 7.926390 0.707900 -0.255370
2 2p 15.019200 0.038040 -0.012670
3 3p 2.930810 -0.000200 0.714440
4 3p 2.346420 0.002410 0.372360
5 3p 6.188550 0.317070 -0.139650
ORB.ENERGY,a.u. -12.060130 -2.731420
NORM 1.000004 1.000015
< R > 0.374389 1.340434
< R2 > 0.173368 2.067812
< 1/R > 3.456859 1.000195
< 1/R**2 > 16.584528 2.190285

Total Energy= -521.70849405 a.u.

Kinetic Energy= 521.70046041 a.u.

Potential Energy= -1043.40895447 a.u.

Virial Ratio = -2.00001540

***** TESTING *****

1.0 - <1s 1s> = 0.5831E-05

1.0 - <2s 2s> = 0.6110E-05

1.0 - <3s 3s> = 0.4063E-05

1.0 - <2p 2p> = -0.3523E-05

1.0 - <3p 3p> = -0.1456E-04

<1s 2s> = -0.1011E-05

<1s 3s> = -0.5113E-05

<2s 3s> = -0.1602E-05

<2p 3p> = 0.3009E-05

RETURN