RETURN

(3s 1 ) 2 S       Z=13       Al 2+

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 13.163500 0.899740 -0.233390 0.065750
2 1s 21.205000 0.024500 -0.006650 0.001410
3 2s 4.900290 0.005110 0.872180 -0.262740
4 2s 11.869500 0.091750 -0.119440 0.034790
5 3s 1.720580 0.000910 -0.006070 0.828880
6 3s 1.382680 -0.000620 0.004660 0.250140
7 3s 3.931060 -0.001560 0.253030 -0.127920
ORB.ENERGY,a.u. -59.264700 -5.652490 -1.030880
NORM 0.999984 0.999998 0.999994
< R > 0.120252 0.619831 2.236854
< R2 > 0.019456 0.458607 5.699919
< 1/R > 12.589308 2.349694 0.589467
< 1/R**2 > 320.143945 22.810069 1.920750
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 3.349790 0.638350
2 2p 5.909950 0.388070
3 2p 11.028200 0.030000
ORB.ENERGY,a.u. -3.963950
NORM 0.999986
< R > 0.598485
< R2 > 0.451167
< 1/R > 2.209712
< 1/R**2 > 6.939050

Total Energy= -241.02821361 a.u.

Kinetic Energy= 241.02725058 a.u.

Potential Energy= -482.05546420 a.u.

Virial Ratio = -2.00000400

***** TESTING *****

1.0 - <1s 1s> = 0.1565E-04

1.0 - <2s 2s> = 0.2029E-05

1.0 - <3s 3s> = 0.6248E-05

1.0 - <2p 2p> = 0.1440E-04

<1s 2s> = -0.1839E-05

<1s 3s> = 0.3569E-05

<2s 3s> = -0.3893E-05

RETURN