RETURN

(5p 1 ) 2 P       Z=49       In 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 49.910706 -1.121415 0.377019 -0.165159 0.070914 0.019656
2 2s 42.733703 0.662130 0.046812 -0.044721 0.021293 0.006442
3 2s 23.326681 -0.190070 -0.986693 0.541520 -0.242851 -0.067905
4 3s 61.604844 -0.416215 0.066006 -0.026272 0.011153 0.002563
5 3s 15.413572 0.016795 -0.550114 0.196315 -0.098397 -0.015083
6 3s 10.501850 0.007750 0.634854 -1.605257 0.891342 0.240678
7 4s 28.362351 -0.013832 -0.001273 0.115264 -0.060347 -0.020337
8 4s 6.637274 0.004624 -0.033156 -0.021912 -0.743800 -0.298404
9 4s 4.599331 -0.003388 0.028778 0.014689 -0.486326 -0.087290
10 5s 12.887763 -0.010272 -0.273278 0.328742 -0.100210 -0.011504
11 5s 2.998984 0.002046 -0.019519 0.008311 -0.019855 0.380721
12 5s 1.924747 -0.001853 0.017645 0.001720 0.013448 0.548227
13 5s 1.253968 0.000978 -0.008694 0.000115 0.006003 0.221484
NORM 1.000000 1.000001 1.000001 1.000000 1.000001
< R > 0.030251 0.127438 0.346742 0.852878 2.729238
< R2 > 0.001315 0.019463 0.137790 0.823307 8.579517
< 1/R > 51.505797 11.990976 4.232887 1.613561 0.467556
< 1/R**2 > 5521.425189 629.494239 122.813195 23.273691 1.918566
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 50.457289 0.117739 0.025235 0.010387 0.000647
2 2p 19.892084 0.574811 0.555796 -0.434351 0.075726
3 3p 41.971582 0.167910 0.001345 0.056191 -0.008993
4 3p 12.358332 -0.122956 -0.966162 0.733192 -0.150769
5 3p 8.968398 -0.154974 -0.427000 0.128548 -0.023759
6 4p 34.916462 0.218213 0.020452 0.063506 -0.006657
7 4p 6.073384 0.144435 0.026976 -0.695467 0.196537
8 4p 4.037805 -0.108987 -0.034716 -0.464091 0.043764
9 5p 18.851674 0.225016 0.173698 -0.191451 0.036916
10 5p 2.535301 0.056946 -0.001126 -0.016452 -0.294742
11 5p 1.550769 -0.021755 0.002036 0.005676 -0.540808
12 5p 0.980447 -0.003246 0.000525 0.000844 -0.320558
NORM 1.000000 1.000001 1.000001 0.999999
< R > 0.113306 0.346060 0.926892 3.662781
< R2 > 0.020330 0.139667 0.981699 15.691617
< 1/R > 11.411942 4.012169 1.458002 0.344610
< 1/R**2 > 179.206348 35.130645 6.339611 0.368375
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 27.936144 0.015782 -0.005313
2 3d 15.729855 0.399862 -0.102207
3 3d 8.427056 0.167720 -0.995463
4 3d 7.387555 0.143838 0.856134
5 4d 12.396038 0.353403 0.034770
6 4d 4.720928 0.010429 0.523087
7 4d 3.004995 -0.013507 0.395541
8 4d 1.924395 0.001594 0.094898
NORM 0.999998 1.000001
< R > 0.323248 1.168863
< R2 > 0.123952 1.628244
< 1/R > 3.759842 1.136521
< 1/R**2 > 17.748954 2.400677

***** TESTING *****

1.0 - <1s 1s> = 0.3510E-06

1.0 - <2s 2s> = -0.1439E-05

1.0 - <3s 3s> = -0.1200E-05

1.0 - <4s 4s> = 0.1102E-06

1.0 - <2p 2p> = 0.2633E-08

1.0 - <3p 3p> = -0.6426E-06

1.0 - <4p 4p> = -0.9084E-06

1.0 - <3d 3d> = 0.1909E-05

1.0 - <4d 4d> = -0.5939E-06

1.0 - <5s 5s> = -0.8575E-06

1.0 - <5p 5p> = 0.1178E-05

<1s 2s> = 0.4043E-01

<1s 3s> = 0.1264E-01

<2s 3s> = -0.2061E-01

<1s 4s> = -0.6052E-02

<2s 4s> = -0.4151E-03

<3s 4s> = -0.6628E-02

<2p 3p> = 0.9479E-02

<2p 4p> = 0.1899E-02

<3p 4p> = 0.1088E-01

<3d 4d> = -0.4615E-02

<1s 5s> = -0.1672E-02

<2s 5s> = -0.2502E-03

<3s 5s> = 0.1097E-01

<4s 5s> = 0.9769E-02

<2p 5p> = -0.3193E-02

<3p 5p> = 0.2926E-03

<4p 5p> = 0.7536E-02

RETURN