RETURN

(4d 1 5s 2 ) 2 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 41.070000 0.859410 0.033840 -0.012010 0.004520 0.001360
2 1s 27.704200 0.160580 0.482810 -0.204350 0.078040 0.025490
3 2s 20.085400 -0.050710 -0.217000 -0.186210 0.093360 0.030310
4 2s 16.466900 0.034020 -0.987550 0.879290 -0.372400 -0.121240
5 3s 9.901280 -0.007700 -0.032170 -0.390580 0.143340 0.041810
6 3s 7.642010 0.005160 0.012420 -0.802470 0.461000 0.164430
7 4s 4.517820 -0.001560 -0.002300 -0.020730 -0.672080 -0.286890
8 4s 3.151350 0.001120 0.001590 0.006740 -0.489590 -0.139380
9 5s 2.054160 -0.000660 -0.000850 -0.003010 -0.004280 0.509910
10 5s 1.376610 0.001130 0.001420 0.004580 -0.000040 0.430240
11 5s 1.237250 -0.000780 -0.000980 -0.003120 0.000200 0.179230
ORB.ENERGY,a.u. -651.088690 -91.767670 -16.444800 -2.793610 -0.460270
NORM 0.999991 1.000008 1.000002 1.000000 1.000009
< R > 0.038137 0.166964 0.466498 1.234914 3.493788
< R2 > 0.001947 0.032798 0.249026 1.721606 13.715231
< 1/R > 39.489630 8.890748 3.055327 1.076504 0.359384
< 1/R**2 > 3131.205352 321.741749 57.115310 8.701232 0.977752
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 26.597700 -0.124400 0.030910 0.009180
2 2p 16.750600 -0.876710 0.439430 0.160010
3 3p 9.017430 -0.036100 -0.691200 -0.282560
4 3p 6.491590 0.018310 -0.432850 -0.204410
5 4p 4.271660 -0.006450 -0.004790 0.567060
6 4p 2.933400 0.004490 0.000780 0.500090
7 4p 2.122320 -0.001580 -0.000290 0.083910
ORB.ENERGY,a.u. -83.866910 -13.408480 -1.845860
NORM 0.999993 0.999991 0.999987
< R > 0.143726 0.464378 1.366934
< R2 > 0.025195 0.250682 2.132667
< 1/R > 8.848506 2.950380 0.963037
< 1/R**2 > 106.374053 18.610859 2.628954
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 13.363000 -0.240380 -0.066200
2 3d 7.254190 -0.765320 -0.197580
3 4d 4.175110 -0.110530 0.187630
4 4d 2.708390 0.041270 0.487460
5 4d 1.700380 -0.012120 0.449860
ORB.ENERGY,a.u. -7.901520 -0.656760
NORM 0.999994 1.000004
< R > 0.450083 1.923756
< R2 > 0.244167 4.356957
< 1/R > 2.742126 0.675568
< 1/R**2 > 9.571801 0.854453

Total Energy= -3541.48968448 a.u.

Kinetic Energy= 3538.61381986 a.u.

Potential Energy= -7080.10350434 a.u.

Virial Ratio = -2.00081271

***** TESTING *****

1.0 - <1s 1s> = 0.9050E-05

1.0 - <2s 2s> = -0.8029E-05

1.0 - <3s 3s> = -0.1700E-05

1.0 - <4s 4s> = -0.2471E-06

1.0 - <5s 5s> = -0.9355E-05

1.0 - <2p 2p> = 0.6549E-05

1.0 - <3p 3p> = 0.9185E-05

1.0 - <4p 4p> = 0.1272E-04

1.0 - <3d 3d> = 0.6477E-05

1.0 - <4d 4d> = -0.3505E-05

<1s 2s> = -0.1169E-04

<1s 3s> = 0.4245E-05

<2s 3s> = -0.4021E-05

<1s 4s> = 0.6844E-06

<2s 4s> = -0.2189E-05

<3s 4s> = 0.1798E-05

<1s 5s> = 0.1033E-04

<2s 5s> = 0.5802E-05

<3s 5s> = -0.3077E-05

<4s 5s> = -0.3733E-05

<2p 3p> = -0.2133E-05

<2p 4p> = 0.1503E-05

<3p 4p> = 0.7052E-05

<3d 4d> = -0.1286E-04

RETURN