RETURN

(5s 2 ) 1 S       Z=38       Sr 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 38.718560 1.048811 0.341446 0.143283 0.050890 0.010601
2 2s 32.762438 -0.349558 0.132625 0.081027 0.029497 0.006358
3 2s 17.664624 0.124469 -0.995499 -0.539077 -0.199139 -0.041413
4 3s 46.825096 0.233799 0.028334 0.011907 0.005324 0.000815
5 3s 12.798647 -0.018203 -0.093221 0.245306 0.092348 0.020172
6 3s 6.976891 -0.006223 -0.010374 0.777140 0.380157 0.087921
7 4s 20.686672 -0.011841 -0.111538 -0.180237 -0.068170 -0.015821
8 4s 4.214108 0.001117 0.003032 -0.008028 -0.605483 -0.170900
9 4s 2.851548 -0.000035 0.000645 0.006305 -0.557287 -0.095405
10 5s 12.108943 0.011188 0.004517 0.204755 0.086650 0.015242
11 5s 1.850175 -0.000232 0.002184 0.004096 0.002322 0.301133
12 5s 1.220021 -0.000070 -0.004787 0.000261 0.030962 0.550198
13 5s 0.831255 0.000327 0.003045 0.000196 0.013812 0.283942
NORM 1.000000 0.999999 1.000000 1.000001 1.000002
< R > 0.039357 0.172728 0.486975 1.352337 4.579280
< R2 > 0.002115 0.035470 0.272398 2.082162 23.835263
< 1/R > 38.844256 8.792839 2.987776 0.980557 0.263059
< 1/R**2 > 3094.113106 332.117662 59.782333 7.880870 0.395054
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 44.642663 0.071880 -0.009296 0.003273
2 2p 16.337111 0.511295 -0.455603 -0.202572
3 3p 33.186408 0.178619 0.004991 0.018993
4 3p 14.833262 0.275045 0.016276 0.033857
5 3p 8.815693 -0.208087 0.701421 0.224561
6 3p 6.444620 0.221022 0.390786 0.180106
7 4p 29.027765 0.096776 0.001022 0.025219
8 4p 4.561848 -0.158998 0.019306 -0.457098
9 4p 3.055446 0.133455 -0.012389 -0.604687
10 4p 2.075827 -0.056174 -0.017918 -0.090184
NORM 1.000003 1.000000 0.999998
< R > 0.151474 0.493590 1.572537
< R2 > 0.030165 0.285784 2.836069
< 1/R > 8.491600 2.803782 0.826482
< 1/R**2 > 99.149527 17.276374 1.931795
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 20.771616 0.015079
2 3d 11.800314 0.222012
3 3d 7.598029 0.438522
4 3d 5.283020 0.358586
5 3d 3.596755 0.058104
NORM 1.000000
< R > 0.496517
< R2 > 0.299383
< 1/R > 2.507208
< 1/R**2 > 8.079889

***** TESTING *****

1.0 - <1s 1s> = -0.3881E-06

1.0 - <2s 2s> = 0.1318E-05

1.0 - <3s 3s> = 0.4397E-06

1.0 - <4s 4s> = -0.9763E-06

1.0 - <2p 2p> = -0.2562E-05

1.0 - <3p 3p> = -0.3119E-06

1.0 - <4p 4p> = 0.1593E-05

1.0 - <3d 3d> = -0.4448E-06

1.0 - <5s 5s> = -0.1551E-05

<1s 2s> = -0.1382E-01

<1s 3s> = 0.4226E-02

<2s 3s> = -0.1260E-02

<1s 4s> = 0.1220E-02

<2s 4s> = -0.4770E-03

<3s 4s> = -0.3393E-02

<2p 3p> = -0.1073E-02

<2p 4p> = 0.2246E-03

<3p 4p> = 0.7870E-02

<1s 5s> = 0.3590E-03

<2s 5s> = 0.1186E-03

<3s 5s> = 0.4024E-02

<4s 5s> = 0.1433E-02

RETURN