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 3.

RELATIVISTIC WAVE FUNCTIONS:

Su Z., Coppens P.// Acta Cryst. A53, 749-762 (1997);

Macchi P., Coppens P., // Acta Cryst.A57, 656-662 (2001)

harker.chem.buffalo.edu/group/wavtable.html

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 40.844419 1.058999 0.348587 -0.147356 0.056265 0.012563
2 2s 34.462205 -0.441936 0.118694 -0.080441 0.031571 0.007353
3 2s 19.170491 0.232409 -0.947430 0.527291 -0.208724 -0.046206
4 3s 51.178611 0.253651 0.035434 -0.013682 0.006154 0.000851
5 3s 14.007071 -0.057816 -0.089739 -0.211811 0.077703 0.018900
6 3s 7.600908 -0.027884 -0.001659 -0.824581 0.456997 0.114845
7 4s 22.138966 -0.040285 -0.165766 0.202731 -0.081858 -0.021148
8 4s 4.660651 0.008092 0.007872 0.019715 -0.649618 -0.202325
9 4s 3.211383 -0.005428 -0.011423 -0.024756 -0.534583 -0.094318
10 5s 13.060834 0.039820 -0.008506 -0.188147 0.078579 0.012549
11 5s 2.122920 0.002932 0.008912 0.007639 0.003244 0.325679
12 5s 1.384171 -0.002362 -0.007569 0.006660 0.031768 0.546734
13 5s 0.925338 0.001103 0.003109 0.001529 0.010856 0.273539
NORM 1.000000 0.999999 1.000001 1.000000 1.000001
< R > 0.037217 0.162789 0.454767 1.206359 3.986722
< R2 > 0.001893 0.031468 0.238897 1.652147 18.124233
< 1/R > 41.099392 9.348801 3.211046 1.112814 0.305229
< 1/R**2 > 3472.838472 377.178311 69.466531 10.509797 0.592011
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 47.528423 0.069271 -0.007093 -0.000329
2 2p 18.999822 0.418749 -0.413472 -0.161761
3 3p 38.664824 0.136324 0.009965 0.009604
4 3p 15.558787 0.369076 -0.079337 -0.016553
5 3p 9.222413 -0.198420 0.660877 0.238301
6 3p 6.750854 0.170806 0.459845 0.233461
7 4p 31.921497 0.166636 -0.001485 0.006355
8 4p 4.486987 -0.091163 0.039823 -0.490950
9 4p 2.989455 0.068320 -0.047544 -0.593086
10 4p 1.925462 -0.026212 0.022665 -0.077747
NORM 1.000001 1.000001 0.999999
< R > 0.142330 0.457432 1.376503
< R2 > 0.025542 0.243853 2.168401
< 1/R > 9.010652 3.025306 0.955504
< 1/R**2 > 111.608846 20.091904 2.649617
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 21.608696 0.017622 0.003968
2 3d 11.852247 0.395917 0.095607
3 3d 5.629782 0.361756 0.086759
4 4d 9.156946 0.310610 0.066920
5 4d 4.129251 0.021375 -0.198998
6 4d 2.633343 -0.005062 -0.419320
7 4d 1.687818 0.001389 -0.394657
8 4d 1.100801 0.001935 -0.179027
NORM 0.999999 1.000000
< R > 0.451138 2.201175
< R2 > 0.245408 5.937482
< 1/R > 2.739895 0.606404
< 1/R**2 > 9.584930 0.704785

***** TESTING *****

1.0 - <1s 1s> = 0.4939E-06

1.0 - <2s 2s> = 0.1219E-05

1.0 - <3s 3s> = -0.9610E-06

1.0 - <4s 4s> = 0.2984E-06

1.0 - <2p 2p> = -0.7365E-06

1.0 - <3p 3p> = -0.6756E-06

1.0 - <4p 4p> = 0.1079E-05

1.0 - <3d 3d> = 0.7716E-06

1.0 - <4d 4d> = -0.1252E-06

1.0 - <5s 5s> = -0.1100E-05

<1s 2s> = -0.6975E-02

<1s 3s> = 0.5736E-02

<2s 3s> = 0.1529E-02

<1s 4s> = -0.1825E-02

<2s 4s> = 0.3179E-02

<3s 4s> = 0.2776E-02

<2p 3p> = 0.4220E-03

<2p 4p> = 0.1139E-03

<3p 4p> = 0.1365E-02

<3d 4d> = -0.7343E-03

<1s 5s> = -0.3429E-03

<2s 5s> = 0.5661E-03

<3s 5s> = 0.9689E-02

<4s 5s> = 0.1881E-02

RETURN