RETURN

(3p 5 ) 2 P       Z=18       Ar +

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 18.250100 0.922390 0.262440 0.084470
2 1s 29.445900 0.015820 0.004330 0.001370
3 2s 7.260990 0.002860 -0.909350 -0.318730
4 2s 16.156900 0.075780 0.142940 0.049570
5 3s 3.295660 0.000030 -0.007580 0.611850
6 3s 2.185280 -0.000030 0.000720 0.536810
7 3s 6.406570 -0.000680 -0.224850 -0.176150
ORB.ENERGY,a.u. -119.133810 -12.836280 -1.711350
NORM 1.000012 1.000010 0.999990
< R > 0.086102 0.412092 1.381261
< R2 > 0.009959 0.201011 2.201386
< 1/R > 17.553829 3.556939 0.988750
< 1/R**2 > 621.144311 52.028568 5.725527
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 7.950430 0.682340 -0.209400
2 2p 14.197600 0.046950 -0.012910
3 3p 2.956470 0.009220 0.575190
4 3p 1.799860 -0.000480 0.529640
5 3p 6.300140 0.330550 -0.116640
ORB.ENERGY,a.u. -10.083830 -1.045430
NORM 0.999997 0.999999
< R > 0.375601 1.558939
< R2 > 0.174708 2.863358
< 1/R > 3.448724 0.863229
< 1/R**2 > 16.516085 1.652037

Total Energy= -526.27737720 a.u.

Kinetic Energy= 526.27607097 a.u.

Potential Energy= -1052.55344817 a.u.

Virial Ratio = -2.00000248

***** TESTING *****

1.0 - <1s 1s> = -0.1244E-04

1.0 - <2s 2s> = -0.1009E-04

1.0 - <3s 3s> = 0.9634E-05

1.0 - <2p 2p> = 0.2725E-05

1.0 - <3p 3p> = 0.6907E-06

<1s 2s> = 0.9123E-05

<1s 3s> = 0.1557E-06

<2s 3s> = -0.4735E-05

<2p 3p> = -0.2300E-05

RETURN