RETURN

(4d 2 5s 2 ) 3 F       Z=40       Zr 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 40.789100 0.958661 0.304575 -0.126474 0.047779 0.012672
2 2s 34.460900 0.048443 0.240401 -0.123985 0.048124 0.012781
3 2s 19.169600 -0.002967 -0.976241 0.510824 -0.198339 -0.052635
4 3s 51.176000 0.005199 -0.000180 -0.000621 0.000172 0.000028
5 3s 14.005600 -0.000632 -0.137458 -0.125183 0.037812 0.008034
6 3s 7.596600 -0.000109 -0.004954 -0.845727 0.497570 0.146263
7 4s 22.137500 0.001762 -0.141960 0.182541 -0.077806 -0.020961
8 4s 4.658700 0.000024 0.000801 -0.013029 -0.604867 -0.209688
9 4s 3.207000 -0.000011 -0.000338 0.001754 -0.561753 -0.139697
10 5s 13.060700 0.000172 0.010060 -0.196198 0.058290 0.011697
11 5s 2.120100 0.000004 0.000129 -0.000626 -0.015948 0.302034
12 5s 1.375200 -0.000003 -0.000073 0.000300 0.002170 0.559795
13 5s 0.909800 0.000000 0.000025 -0.000097 -0.000494 0.287194
ORB.ENERGY,a.u. -650.704975 -91.377678 -16.055019 -2.419186 -0.207288
NORM 0.999999 1.000001 1.000001 1.000000 1.000000
< R > 0.038137 0.166963 0.466570 1.245629 4.091708
< R2 > 0.001947 0.032798 0.249104 1.754745 19.179082
< 1/R > 39.489988 8.890798 3.054717 1.067324 0.306528
< 1/R**2 > 3131.854673 321.812054 57.083866 8.541639 0.657452
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 47.289400 0.007920 0.014954 0.008380
2 2p 18.911300 0.864740 -0.548594 -0.222193
3 3p 39.061700 0.006156 0.049948 0.026809
4 3p 15.579700 0.166347 -0.041392 -0.000868
5 3p 9.196600 0.003864 0.600526 0.214836
6 3p 6.740100 0.000095 0.517300 0.268717
7 4p 31.485500 -0.015667 0.067124 0.034677
8 4p 4.465000 -0.000029 0.009447 -0.491131
9 4p 2.966100 0.000000 -0.000625 -0.598899
10 4p 1.895200 -0.000002 0.000106 -0.077406
ORB.ENERGY,a.u. -83.478533 -13.019759 -1.487587
NORM 1.000003 1.000000 0.999999
< R > 0.143725 0.464443 1.385565
< R2 > 0.025195 0.250756 2.198367
< 1/R > 8.848815 2.949832 0.950887
< 1/R**2 > 106.384898 18.611848 2.563899
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 21.604300 0.014903 0.003282
2 3d 11.874000 0.398441 0.099488
3 3d 5.632500 0.359142 0.090782
4 4d 9.144400 0.314611 0.068680
5 4d 4.129000 0.015434 -0.208862
6 4d 2.633300 0.000045 -0.440798
7 4d 1.687800 0.000151 -0.393876
8 4d 1.100800 0.000001 -0.134919
ORB.ENERGY,a.u. -7.515832 -0.336752
NORM 0.999999 1.000001
< R > 0.450089 2.104485
< R2 > 0.243962 5.359533
< 1/R > 2.742174 0.627586
< 1/R**2 > 9.581312 0.744769

Total Energy= -3541.80889910 a.u.

Kinetic Energy= 3538.99699416 a.u.

Potential Energy= -7080.80589326 a.u.

Virial Ratio = -2.00079455

***** TESTING *****

1.0 - <1s 1s> = 0.1407E-05

1.0 - <2s 2s> = -0.1306E-05

1.0 - <3s 3s> = -0.7285E-06

1.0 - <4s 4s> = -0.4648E-06

1.0 - <5s 5s> = -0.4769E-06

1.0 - <2p 2p> = -0.3025E-05

1.0 - <3p 3p> = -0.1549E-07

1.0 - <4p 4p> = 0.1123E-05

1.0 - <3d 3d> = 0.7083E-06

1.0 - <4d 4d> = -0.7358E-06

<1s 2s> = 0.2973E-06

<1s 3s> = 0.2949E-06

<2s 3s> = -0.5044E-06

<1s 4s> = 0.7847E-06

<2s 4s> = -0.1278E-05

<3s 4s> = 0.9709E-06

<1s 5s> = -0.1159E-05

<2s 5s> = -0.1055E-06

<3s 5s> = -0.1422E-06

<4s 5s> = -0.6663E-07

<2p 3p> = 0.4664E-06

<2p 4p> = 0.6609E-07

<3p 4p> = -0.1690E-06

<3d 4d> = 0.2110E-06

RETURN