RETURN

(5p 5 ) 2 P       Z=53       I 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 53.982938 -1.152282 0.348159 0.177146 0.080769 0.035862
2 2s 46.364699 0.810132 0.182280 0.024769 0.014181 -0.008417
3 2s 25.321814 -0.244062 -1.073724 -0.550102 -0.263045 -0.124501
4 3s 67.178015 -0.496622 -0.009223 0.034290 0.015041 0.009002
5 3s 16.533065 0.050670 -0.272292 -0.323517 -0.163721 0.022972
6 3s 11.740740 0.016722 0.286477 1.782612 1.038357 0.401698
7 4s 31.201739 -0.029926 -0.036414 -0.105344 -0.061174 -0.003932
8 4s 7.762464 0.013232 0.000932 0.036171 -0.674232 -0.539477
9 4s 5.600534 -0.008523 0.000013 -0.012554 -0.576516 0.105356
10 5s 14.318663 -0.027287 -0.135333 -0.402449 -0.121234 -0.166700
11 5s 3.692283 0.004032 -0.000191 -0.018380 -0.023987 0.594521
12 5s 2.517921 -0.003172 0.000736 -0.004146 -0.001476 0.415657
13 5s 1.724664 0.001301 -0.000054 -0.000003 0.011268 0.085854
NORM 1.000000 1.000000 1.000000 1.000000 1.000001
< R > 0.027830 0.117599 0.313518 0.742514 1.734783
< R2 > 0.001118 0.016315 0.113365 0.623507 3.425814
< 1/R > 56.314581 12.750902 4.750533 1.889634 0.753305
< 1/R**2 > 6645.116381 673.981193 159.797519 33.946920 6.016544
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 57.222310 0.105832 0.031337 0.001328 -0.000744
2 2p 22.087868 0.629023 0.495488 -0.373023 0.119073
3 3p 47.472670 0.136179 0.014479 0.033793 -0.012916
4 3p 13.255070 -0.186358 -0.996401 0.743134 -0.250751
5 3p 9.723036 -0.165003 -0.330956 0.096364 -0.023291
6 4p 39.423801 0.207976 0.049095 0.034410 -0.011479
7 4p 7.005904 0.203311 0.030052 -0.686887 0.275885
8 4p 4.934391 -0.150999 -0.032231 -0.480620 0.117769
9 5p 21.091439 0.275153 0.132949 -0.140678 0.054999
10 5p 3.264202 0.059250 -0.009828 -0.012256 -0.421198
11 5p 2.111183 -0.007810 0.001323 -0.006301 -0.534401
12 5p 1.408283 -0.016241 0.001033 -0.003129 -0.206604
NORM 0.999999 0.999999 1.000000 1.000002
< R > 0.103696 0.311638 0.793517 2.472617
< R2 > 0.017933 0.113478 0.717983 7.049622
< 1/R > 12.499830 4.477402 1.721958 0.519825
< 1/R**2 > 215.543423 43.956193 8.973955 0.933778
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.541842 0.168509 0.014424
2 3d 12.102323 0.600160 -0.770221
3 3d 8.483193 0.182692 0.222075
4 3d 26.929814 0.020709 -0.008932
5 4d 15.623917 0.070970 0.240420
6 4d 5.942941 0.054980 0.554670
7 4d 3.982830 -0.062849 0.427773
8 4d 2.532227 0.013499 0.064253
NORM 1.000000 1.000000
< R > 0.287686 0.920105
< R2 > 0.098032 0.988427
< 1/R > 4.208550 1.430911
< 1/R**2 > 22.137998 3.724915

***** TESTING *****

1.0 - <1s 1s> = -0.6898E-08

1.0 - <2s 2s> = 0.1040E-07

1.0 - <3s 3s> = 0.2515E-06

1.0 - <4s 4s> = 0.4196E-07

1.0 - <2p 2p> = 0.7770E-06

1.0 - <3p 3p> = 0.5176E-06

1.0 - <4p 4p> = 0.2465E-06

1.0 - <3d 3d> = -0.3636E-06

1.0 - <4d 4d> = -0.3040E-06

1.0 - <5s 5s> = -0.7369E-06

1.0 - <5p 5p> = -0.1696E-05

<1s 2s> = 0.5158E-01

<1s 3s> = -0.4891E-02

<2s 3s> = -0.3494E-02

<1s 4s> = -0.5016E-02

<2s 4s> = -0.1659E-02

<3s 4s> = 0.8913E-02

<2p 3p> = 0.1325E-01

<2p 4p> = 0.2743E-02

<3p 4p> = 0.1141E-01

<3d 4d> = -0.1155E-01

<1s 5s> = 0.8502E-03

<2s 5s> = -0.1545E-01

<3s 5s> = -0.6939E-01

<4s 5s> = -0.1543E+00

<2p 5p> = -0.3241E-02

<3p 5p> = 0.1004E-01

<4p 5p> = 0.8044E-02

RETURN