RETURN

(3p 1 ) 2 P       Z=18       Ar 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 17.839300 0.932720 -0.273070 0.097610
2 1s 27.948500 0.028360 -0.004540 0.002780
3 2s 6.870990 0.005760 1.037860 -0.428640
4 2s 15.998400 0.047840 -0.130620 0.056000
5 3s 3.717960 0.003180 -0.013890 0.445260
6 3s 2.888590 -0.001370 0.004490 0.799440
7 3s 5.499200 -0.004070 0.096500 -0.234980
ORB.ENERGY,a.u. -122.055520 -15.611300 -3.860460
NORM 1.000002 1.000004 1.000004
< R > 0.086074 0.409894 1.233095
< R2 > 0.009951 0.198581 1.727367
< 1/R > 17.557173 3.574621 1.113980
< 1/R**2 > 621.376850 52.488570 7.342036
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 7.614750 0.735990 -0.279080
2 2p 13.978700 0.055520 -0.019710
3 3p 2.913440 -0.006050 0.890220
4 3p 2.490890 0.005530 0.202400
5 3p 6.021310 0.269030 -0.134130
ORB.ENERGY,a.u. -12.855280 -3.321270
NORM 1.000011 0.999999
< R > 0.373671 1.291083
< R2 > 0.172591 1.913472
< 1/R > 3.461798 1.041786
< 1/R**2 > 16.624421 2.374142

Total Energy= -518.99459291 a.u.

Kinetic Energy= 518.99189928 a.u.

Potential Energy= -1037.98649218 a.u.

Virial Ratio = -2.00000519

***** TESTING *****

1.0 - <1s 1s> = -0.2203E-05

1.0 - <2s 2s> = -0.4029E-05

1.0 - <3s 3s> = -0.3982E-05

1.0 - <2p 2p> = -0.1123E-04

1.0 - <3p 3p> = 0.1047E-05

<1s 2s> = 0.1111E-04

<1s 3s> = 0.5816E-06

<2s 3s> = 0.9543E-05

<2p 3p> = 0.7380E-05

RETURN