RETURN

(3p 1 ) 2 P       Z=17       Cl 4+

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 16.947000 0.924780 -0.264550 0.090020
2 1s 26.658300 0.027240 -0.005450 0.003030
3 2s 6.405960 0.005660 1.027370 -0.404090
4 2s 15.296100 0.058540 -0.127700 0.052040
5 3s 3.315800 0.002740 -0.015660 0.513950
6 3s 2.519540 -0.001170 0.005110 0.707120
7 3s 5.037420 -0.003680 0.102730 -0.211230
ORB.ENERGY,a.u. -107.320750 -12.947420 -2.928670
NORM 0.999998 1.000008 1.000002
< R > 0.091271 0.439783 1.368232
< R2 > 0.011193 0.228890 2.129972
< 1/R > 16.562370 3.327958 0.996995
< 1/R**2 > 553.149461 45.541954 5.832287
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 7.167510 0.720590 -0.257050
2 2p 13.286200 0.053440 -0.017790
3 3p 2.610610 -0.002060 0.824050
4 3p 2.159640 0.003010 0.255840
5 3p 5.595700 0.290070 -0.125380
ORB.ENERGY,a.u. -10.405640 -2.461020
NORM 0.999993 1.000002
< R > 0.404106 1.455542
< R2 > 0.202405 2.433752
< 1/R > 3.210696 0.919424
< 1/R**2 > 14.348147 1.857520

Total Energy= -454.86080626 a.u.

Kinetic Energy= 454.85737151 a.u.

Potential Energy= -909.71817777 a.u.

Virial Ratio = -2.00000755

***** TESTING *****

1.0 - <1s 1s> = 0.1790E-05

1.0 - <2s 2s> = -0.7713E-05

1.0 - <3s 3s> = -0.2197E-05

1.0 - <2p 2p> = 0.6584E-05

1.0 - <3p 3p> = -0.1974E-05

<1s 2s> = -0.3225E-05

<1s 3s> = 0.9597E-05

<2s 3s> = 0.3816E-05

<2p 3p> = -0.1487E-05

RETURN