RETURN

(4s 1 ) 2 S       Z=19       K 0

F( r ) = Σ j   C j   S nl ( α j ,r) Y l,m ( r )

Table 2.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)

Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)

www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml

j S nl j (α j ,r) C j
nl j α j 1s - electron 2s - electron 3s - electron 4s - electron
1 1s 16.931700 1.160058 -0.333245 -0.109835 0.021207
2 2s 23.670800 -0.107236 -0.019653 -0.009458 0.001900
3 2s 6.772000 0.001693 1.155997 0.451036 -0.088672
4 3s 20.535800 -0.079291 -0.033718 -0.016074 0.003193
5 3s 4.006100 -0.000214 0.018576 -0.397462 0.092956
6 3s 2.411000 -0.000052 0.002574 -0.569061 0.106797
7 4s 8.420900 -0.000393 -0.079850 0.037800 -0.009891
8 4s 3.789900 0.000116 -0.007017 -0.187652 0.045670
9 4s 1.430100 0.000008 -0.000286 -0.007578 -0.168271
10 4s 0.945000 -0.000005 0.000178 0.001939 -0.520283
11 4s 0.660700 0.000002 -0.000064 -0.000781 -0.402360
ORB.ENERGY,a.u. -133.533046 -14.489955 -1.748779 -0.147475
NORM 1.000000 1.000000 1.000000 1.000000
< R > 0.081466 0.386389 1.277058 5.243654
< R2 > 0.008913 0.176593 1.883467 31.542838
< 1/R > 18.547355 3.797704 1.074859 0.236590
< 1/R**2 > 693.278991 59.265204 6.818448 0.295288
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 26.204400 0.001861 0.000437
2 2p 11.100900 0.366438 0.078509
3 2p 5.609500 0.380621 0.398893
4 2p 2.437400 0.002983 -0.769498
5 3p 8.715800 0.311226 0.016842
6 3p 1.970200 -0.000488 -0.404117
7 3p 1.318400 0.000071 -0.039862
ORB.ENERGY,a.u. -11.519278 -0.954422
NORM 0.999999 1.000001
< R > 0.349427 1.436847
< R2 > 0.150801 2.440650
< 1/R > 3.697022 0.939015
< 1/R**2 > 18.926771 1.946485

Total Energy= -599.34015146 a.u.

Kinetic Energy= 599.16425800 a.u.

Potential Energy= -1198.50440946 a.u.

Virial Ratio = -2.00029356

***** TESTING *****

1.0 - <1s 1s> = 0.3306E-06

1.0 - <2s 2s> = -0.2287E-06

1.0 - <3s 3s> = -0.4614E-06

1.0 - <4s 4s> = -0.3649E-06

1.0 - <2p 2p> = 0.6760E-06

1.0 - <3p 3p> = -0.1196E-05

<1s 2s> = 0.7872E-07

<1s 3s> = -0.1566E-06

<2s 3s> = -0.7649E-06

<1s 4s> = -0.9685E-06

<2s 4s> = -0.1395E-05

<3s 4s> = -0.8118E-08

<2p 3p> = -0.9545E-06

RETURN