RETURN

(4p 3 ) 4 S       Z=33       As 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 33.707100 0.954050 -0.297645 -0.115924 0.031925
2 2s 28.549300 0.051397 -0.217749 -0.099930 0.028203
3 2s 15.154000 -0.001136 0.983785 0.457387 -0.129153
4 3s 41.460200 0.007024 -0.000102 -0.000574 0.000125
5 3s 11.331800 -0.000228 0.127118 0.124070 -0.037218
6 3s 7.730200 -0.000016 -0.007865 -0.596101 0.195492
7 3s 5.368300 -0.000005 0.003541 -0.624965 0.211438
8 4s 17.691100 0.000804 0.117619 0.121421 -0.038577
9 4s 3.215500 -0.000002 -0.000491 -0.008075 -0.393306
10 4s 2.146400 0.000002 0.000277 0.001685 -0.536125
11 4s 1.474000 0.000000 -0.000094 -0.000549 -0.206671
ORB.ENERGY,a.u. -432.586199 -56.309822 -8.029618 -0.685893
NORM 1.000000 1.000000 1.000000 1.000001
< R > 0.046364 0.205964 0.605962 2.029706
< R2 > 0.002879 0.049964 0.422160 4.747473
< 1/R > 32.505036 7.192365 2.332273 0.637555
< 1/R**2 > 2123.427330 211.057004 33.171710 2.735269
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 33.830600 0.069915 -0.011491 -0.001866
2 2p 12.768200 0.700126 -0.453070 -0.108812
3 3p 27.793100 0.156149 -0.016656 -0.001656
4 3p 9.334600 0.021050 0.219149 0.058080
5 3p 6.238600 0.000000 0.630930 0.161657
6 3p 4.407700 0.000760 0.322694 0.068207
7 4p 22.450400 0.106708 0.007328 0.003906
8 4p 2.788200 -0.000067 0.004166 -0.325259
9 4p 1.779200 0.000029 0.000064 -0.546313
10 4p 1.170600 -0.000010 -0.000022 -0.253975
ORB.ENERGY,a.u. -50.153741 -5.880690 -0.369480
NORM 1.000001 1.000000 0.999999
< R > 0.178758 0.620229 2.512231
< R2 > 0.039071 0.450758 7.371184
< 1/R > 7.134636 2.207107 0.509991
< 1/R**2 > 69.387497 10.555821 0.686387
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 17.053800 0.016674
2 3d 9.410800 0.239639
3 3d 5.849000 0.435884
4 3d 3.703300 0.369917
5 3d 2.346500 0.062948
ORB.ENERGY,a.u. -2.112654
NORM 1.000000
< R > 0.667450
< R2 > 0.556641
< 1/R > 1.917758
< 1/R**2 > 4.848004

Total Energy= -2235.89482390 a.u.

Kinetic Energy= 2234.23848503 a.u.

Potential Energy= -4470.13330893 a.u.

Virial Ratio = -2.00074134

***** TESTING *****

1.0 - <1s 1s> = -0.1214E-06

1.0 - <2s 2s> = -0.7139E-07

1.0 - <3s 3s> = 0.3945E-06

1.0 - <4s 4s> = -0.7021E-06

1.0 - <2p 2p> = -0.7353E-06

1.0 - <3p 3p> = 0.3849E-06

1.0 - <4p 4p> = 0.5866E-06

1.0 - <3d 3d> = 0.3232E-06

<1s 2s> = 0.4104E-06

<1s 3s> = 0.4733E-06

<2s 3s> = 0.2824E-06

<1s 4s> = -0.5285E-06

<2s 4s> = -0.8181E-07

<3s 4s> = -0.3439E-06

<2p 3p> = -0.3916E-06

<2p 4p> = 0.1934E-07

<3p 4p> = 0.3690E-06

RETURN