RETURN

(5s 2 ) 1 S       Z=38       Sr 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 5s - electron
1 1s 38.676600 0.960803 0.303862 0.124165 0.044153 0.011387
2 2s 32.762200 0.043118 0.227987 0.115932 0.042508 0.010991
3 2s 17.663800 -0.000546 -1.005014 -0.518144 -0.190100 -0.049113
4 3s 46.823200 0.006721 -0.000192 0.000757 0.000230 0.000042
5 3s 12.797900 0.000081 -0.115623 0.175185 0.064281 0.015585
6 3s 6.974000 0.000104 -0.004700 0.805787 0.420637 0.118647
7 4s 20.685800 0.000184 -0.118775 -0.172787 -0.070827 -0.018671
8 4s 4.212500 -0.000025 0.000708 0.011784 -0.569917 -0.187386
9 4s 2.849100 0.000017 -0.000299 -0.001591 -0.577559 -0.139266
10 5s 12.108600 -0.000172 0.010249 0.204433 0.067732 0.014814
11 5s 1.849200 -0.000007 0.000126 0.000624 -0.015972 0.289906
12 5s 1.215200 0.000005 -0.000079 -0.000339 0.002941 0.558928
13 5s 0.818800 -0.000002 0.000028 0.000114 -0.000680 0.288435
ORB.ENERGY,a.u. -583.687877 -80.390786 -13.475021 -1.896804 -0.178452
NORM 1.000000 1.000001 0.999999 1.000001 1.000001
< R > 0.040174 0.176537 0.499697 1.390925 4.632855
< R2 > 0.002161 0.036678 0.286028 2.191496 24.494741
< 1/R > 37.493833 8.404441 2.845712 0.948080 0.268683
< 1/R**2 > 2823.737352 287.732425 49.511029 6.606875 0.484002
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 42.730100 0.030306 0.009319 0.005483
2 2p 16.638900 0.811617 -0.569292 -0.209108
3 3p 35.011200 0.064192 0.038033 0.019826
4 3p 13.807300 0.097475 0.047280 0.028810
5 3p 8.294100 0.002506 0.654407 0.225194
6 3p 5.998900 0.000332 0.436187 0.199730
7 4p 28.175600 0.034102 0.059016 0.027842
8 4p 4.009100 -0.000040 0.006535 -0.451600
9 4p 2.616200 0.000012 -0.000021 -0.611309
10 4p 1.685400 -0.000003 -0.000065 -0.090744
ORB.ENERGY,a.u. -72.996030 -10.699969 -1.098155
NORM 0.999999 0.999999 1.000001
< R > 0.152268 0.500521 1.577614
< R2 > 0.028297 0.291693 2.857243
< 1/R > 8.358299 2.735977 0.829072
< 1/R**2 > 94.996271 16.062856 1.931621
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 20.770000 0.013127
2 3d 11.807200 0.224304
3 3d 7.592200 0.440334
4 3d 5.287100 0.359256
5 3d 3.596100 0.053222
ORB.ENERGY,a.u. -5.694389
NORM 1.000001
< R > 0.495014
< R2 > 0.297162
< 1/R > 2.510863
< 1/R**2 > 8.087617

Total Energy= -3134.05180620 a.u.

Kinetic Energy= 3131.54494213 a.u.

Potential Energy= -6265.59674833 a.u.

Virial Ratio = -2.00080052

***** TESTING *****

1.0 - <1s 1s> = 0.4991E-06

1.0 - <2s 2s> = -0.1112E-05

1.0 - <3s 3s> = 0.8467E-06

1.0 - <4s 4s> = -0.8736E-06

1.0 - <5s 5s> = -0.1062E-05

1.0 - <2p 2p> = 0.1320E-05

1.0 - <3p 3p> = 0.1014E-05

1.0 - <4p 4p> = -0.5176E-06

1.0 - <3d 3d> = -0.8600E-06

<1s 2s> = -0.2788E-06

<1s 3s> = -0.2297E-06

<2s 3s> = 0.5607E-06

<1s 4s> = -0.5953E-06

<2s 4s> = 0.5138E-06

<3s 4s> = 0.2156E-06

<1s 5s> = -0.2527E-06

<2s 5s> = 0.2360E-06

<3s 5s> = 0.4703E-07

<4s 5s> = 0.7361E-06

<2p 3p> = 0.3744E-06

<2p 4p> = -0.2775E-07

<3p 4p> = 0.5121E-06

RETURN