RETURN

(4d 4 5s 1 ) 6 D       Z=40       Zr -

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 4s - electron 5s - electron
1 1s 41.149300 0.845490 0.022060 -0.005520 0.001920 0.000310
2 1s 28.883500 0.170310 0.473310 -0.202830 0.076250 0.014630
3 2s 18.615200 -0.088240 -0.003390 -0.731710 0.329960 0.063030
4 2s 17.003400 0.076930 -1.166540 1.423580 -0.604130 -0.115550
5 3s 10.814800 -0.006760 -0.041340 -0.250310 0.088240 0.015080
6 3s 7.821750 0.003370 0.010450 -0.950670 0.502130 0.102370
7 4s 4.452630 -0.000900 -0.001920 -0.021220 -0.693270 -0.169030
8 4s 3.030880 0.000570 0.001200 0.005820 -0.459470 -0.070400
9 5s 1.941300 -0.000180 -0.000360 -0.001500 -0.013220 0.300590
10 5s 1.080330 0.000070 0.000150 0.000550 0.004300 0.591440
11 5s 0.561010 -0.000020 -0.000050 -0.000160 0.000960 0.340480
ORB.ENERGY,a.u. -650.387080 -91.050350 -15.721110 -2.080180 -0.022920
NORM 0.999982 1.000010 1.000006 0.999992 1.000001
< R > 0.038136 0.166967 0.466555 1.254529 5.526287
< R2 > 0.001947 0.032799 0.249079 1.782804 37.454643
< 1/R > 39.489477 8.890698 3.054790 1.059685 0.235838
< 1/R**2 > 3131.212764 321.712652 57.085134 8.407864 0.348937
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 26.461500 -0.128370 0.032220 0.009340
2 2p 16.715800 -0.873660 0.438940 0.155660
3 3p 9.029220 -0.032720 -0.691150 -0.275830
4 3p 6.479170 0.014980 -0.435060 -0.197250
5 4p 4.191070 -0.003830 -0.002370 0.622690
6 4p 2.665730 0.001810 -0.000740 0.505310
7 4p 1.510240 -0.000470 0.000080 0.033040
ORB.ENERGY,a.u. -83.152320 -12.687450 -1.164790
NORM 0.999987 1.000011 1.000007
< R > 0.143725 0.464362 1.403308
< R2 > 0.025195 0.250655 2.263680
< 1/R > 8.848518 2.950558 0.940235
< 1/R**2 > 106.375363 18.612838 2.506996
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 12.873300 0.287110 -0.057410
2 3d 6.900150 0.751470 -0.142210
3 4d 3.947570 0.050650 0.216920
4 4d 2.149270 -0.007110 0.548910
5 4d 0.949030 0.001490 0.486650
ORB.ENERGY,a.u. -7.183570 -0.010610
NORM 0.999991 1.000002
< R > 0.450198 2.802046
< R2 > 0.243941 10.305422
< 1/R > 2.740980 0.507444
< 1/R**2 > 9.566761 0.513532

Total Energy= -3541.73530961 a.u.

Kinetic Energy= 3538.62605926 a.u.

Potential Energy= -7080.36136887 a.u.

Virial Ratio = -2.00087866

***** TESTING *****

1.0 - <1s 1s> = 0.1760E-04

1.0 - <2s 2s> = -0.1046E-04

1.0 - <3s 3s> = -0.6479E-05

1.0 - <4s 4s> = 0.7890E-05

1.0 - <5s 5s> = -0.1491E-05

1.0 - <2p 2p> = 0.1337E-04

1.0 - <3p 3p> = -0.1141E-04

1.0 - <4p 4p> = -0.7146E-05

1.0 - <3d 3d> = 0.8800E-05

1.0 - <4d 4d> = -0.1725E-05

<1s 2s> = -0.2508E-05

<1s 3s> = -0.6364E-05

<2s 3s> = 0.1239E-04

<1s 4s> = -0.3289E-05

<2s 4s> = -0.5805E-05

<3s 4s> = -0.1856E-05

<1s 5s> = -0.9566E-05

<2s 5s> = 0.4521E-05

<3s 5s> = -0.9837E-06

<4s 5s> = 0.3707E-05

<2p 3p> = -0.1316E-04

<2p 4p> = -0.4273E-05

<3p 4p> = 0.2325E-05

<3d 4d> = 0.4075E-05

RETURN