RETURN

(3p 2 ) 3 P       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 13.799000 0.848390 0.218180 0.045960
2 1s 21.549500 0.018750 0.005940 0.002540
3 2s 4.531760 0.005430 -0.992600 -0.245600
4 2s 12.460900 0.157560 0.123370 0.031590
5 3s 1.741440 0.001010 0.015600 0.630810
6 3s 0.968200 -0.000350 -0.004340 0.498950
7 3s 3.193990 -0.002140 -0.115620 -0.068950
ORB.ENERGY,a.u. -58.308040 -4.716180 -0.208810
NORM 1.000005 1.000003 0.999992
< R > 0.120256 0.620128 2.727898
< R2 > 0.019457 0.459138 8.827117
< 1/R > 12.589284 2.348119 0.487082
< 1/R**2 > 320.141519 22.771330 1.253840
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 5.464350 0.634820 -0.088270
2 2p 10.706800 0.036720 -0.005390
3 3p 1.736500 0.016510 0.150140
4 3p 0.469760 0.000970 0.456120
5 3p 3.914770 0.411630 -0.062690
6 3p 1.006910 -0.004080 0.560280
ORB.ENERGY,a.u. -3.025150 -0.019870
NORM 0.999994 0.999991
< R > 0.600349 4.563685
< R2 > 0.454996 26.920384
< 1/R > 2.205493 0.303949
< 1/R**2 > 6.917621 0.204506

Total Energy= -241.87828584 a.u.

Kinetic Energy= 241.86885239 a.u.

Potential Energy= -483.74713823 a.u.

Virial Ratio = -2.00003900

***** TESTING *****

1.0 - <1s 1s> = -0.5093E-05

1.0 - <2s 2s> = -0.2860E-05

1.0 - <3s 3s> = 0.7949E-05

1.0 - <2p 2p> = 0.5984E-05

1.0 - <3p 3p> = 0.8538E-05

<1s 2s> = -0.2573E-05

<1s 3s> = 0.2292E-05

<2s 3s> = 0.3555E-05

<2p 3p> = -0.1389E-05

RETURN