RETURN

(3s 2 ) 1 S       Z=13       Al +

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 13.419200 0.874590 -0.221610 0.053860
2 1s 20.825100 0.024900 -0.009570 0.003040
3 2s 4.836200 0.005380 0.887250 -0.242860
4 2s 12.170300 0.120180 -0.125450 0.034670
5 3s 1.775130 0.000690 -0.003080 0.554600
6 3s 1.253810 -0.000380 0.001480 0.526280
7 3s 3.887990 -0.001710 0.231440 -0.098090
ORB.ENERGY,a.u. -58.812180 -5.217540 -0.652090
NORM 0.999998 1.000001 0.999985
< R > 0.120254 0.619552 2.429105
< R2 > 0.019457 0.458109 6.792916
< 1/R > 12.589463 2.350636 0.539905
< 1/R**2 > 320.136093 22.828965 1.562939
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 3.280980 0.604120
2 2p 5.698210 0.413540
3 2p 10.429400 0.040120
ORB.ENERGY,a.u. -3.522630
NORM 1.000005
< R > 0.600245
< R2 > 0.454484
< 1/R > 2.205681
< 1/R**2 > 6.918281

Total Energy= -241.67413641 a.u.

Kinetic Energy= 241.67368976 a.u.

Potential Energy= -483.34782616 a.u.

Virial Ratio = -2.00000185

***** TESTING *****

1.0 - <1s 1s> = 0.2431E-05

1.0 - <2s 2s> = -0.5180E-06

1.0 - <3s 3s> = 0.1536E-04

1.0 - <2p 2p> = -0.5205E-05

<1s 2s> = -0.5654E-05

<1s 3s> = -0.7299E-05

<2s 3s> = -0.5901E-05

RETURN