RETURN

(3s 1 ) 2 S       Z=17       Cl 6+

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 17.288700 0.909050 -0.252880 -0.099500
2 1s 26.995100 0.020770 -0.007640 -0.001020
3 2s 6.522470 0.004010 0.986400 0.403520
4 2s 15.580800 0.084930 -0.138620 -0.052860
5 3s 2.994250 0.000190 -0.000870 -1.202120
6 3s 5.582730 -0.001310 0.136540 0.235390
ORB.ENERGY,a.u. -109.008820 -14.508540 -4.167020
NORM 0.999997 1.000010 1.000005
< R > 0.091260 0.438979 1.283685
< R2 > 0.011190 0.227965 1.866538
< 1/R > 16.563795 3.333870 1.074257
< 1/R**2 > 553.190424 45.696971 6.866848
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 5.351570 0.704170
2 2p 8.644290 0.311740
3 2p 15.324300 0.020830
ORB.ENERGY,a.u. -11.989090
NORM 0.999997
< R > 0.401724
< R2 > 0.199555
< 1/R > 3.224302
< 1/R**2 > 14.451010

Total Energy= -448.92939634 a.u.

Kinetic Energy= 448.93878126 a.u.

Potential Energy= -897.86817760 a.u.

Virial Ratio = -1.99997910

***** TESTING *****

1.0 - <1s 1s> = 0.3374E-05

1.0 - <2s 2s> = -0.9581E-05

1.0 - <3s 3s> = -0.4670E-05

1.0 - <2p 2p> = 0.3397E-05

<1s 2s> = 0.5311E-05

<1s 3s> = 0.7385E-06

<2s 3s> = 0.1442E-05

RETURN