RETURN

(4d 8 5s 1 ) 4 F       Z=47       Ag 2+

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
1 1s 47.886755 1.106346 0.367830 -0.160276 0.067126
2 2s 40.951011 -0.603169 0.070051 -0.049762 0.022629
3 2s 22.005858 0.201174 -0.999531 0.547096 -0.239757
4 3s 59.335226 0.373305 0.046445 -0.023541 0.010233
5 3s 14.268519 -0.042513 -0.190000 0.147805 -0.075892
6 3s 9.830142 0.043696 0.203604 -1.565951 0.849860
7 4s 26.889312 -0.005026 -0.096529 0.113093 -0.056113
8 4s 6.149196 -0.001373 0.011735 -0.024690 -0.754516
9 4s 4.168700 0.001548 -0.010606 0.020337 -0.472884
10 5s 12.032134 -0.020259 -0.108232 0.327822 -0.104585
11 5s 2.668208 -0.002875 0.007144 0.006551 -0.002774
12 5s 1.607396 0.006920 -0.007379 0.000303 0.004251
13 5s 1.007131 -0.009980 0.005314 -0.000133 -0.004772
NORM 0.999998 1.000001 1.000001 1.000000
< R > 0.031883 0.134546 0.366436 0.917182
< R2 > 0.003284 0.021740 0.153804 0.951785
< 1/R > 49.120841 11.354795 3.990112 1.491748
< 1/R**2 > 5008.073224 561.692651 108.126035 19.539042
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 59.881949 0.071862 -0.011998 0.001105
2 2p 23.522059 0.340313 -0.372197 0.184178
3 3p 48.951800 0.133364 0.003117 -0.011318
4 3p 19.369845 0.433898 -0.128507 0.037206
5 3p 11.132231 -0.218927 0.762364 -0.292457
6 3p 8.597847 0.166839 0.368133 -0.315768
7 4p 40.153277 0.195875 -0.021419 -0.005687
8 4p 6.209831 -0.027376 0.020202 0.558358
9 4p 4.127753 -0.015875 0.018503 0.603605
10 4p 2.716946 0.018834 -0.036330 0.061079
NORM 1.000001 1.000001 1.000001
< R > 0.117664 0.366383 1.001133
< R2 > 0.017294 0.157273 1.145794
< 1/R > 10.885035 3.786973 1.344477
< 1/R**2 > 163.157832 31.374747 5.387175
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 26.538103 0.016087 -0.004948
2 3d 14.823625 0.406547 -0.132544
3 3d 7.407338 0.285749 -0.294151
4 3d 5.031653 0.025308 0.482513
5 4d 11.608555 0.358296 -0.089242
6 4d 3.674197 -0.005264 0.489003
7 4d 2.305741 -0.002025 0.331411
8 4d 1.459402 0.001777 0.013550
NORM 1.000001 0.999999
< R > 0.344816 1.296989
< R2 > 0.141384 2.002543
< 1/R > 3.534263 1.022831
< 1/R**2 > 15.725841 1.958353

***** TESTING *****

1.0 - <1s 1s> = 0.2188E-05

1.0 - <2s 2s> = -0.9029E-06

1.0 - <3s 3s> = -0.1091E-05

1.0 - <4s 4s> = 0.4516E-06

1.0 - <2p 2p> = -0.5776E-06

1.0 - <3p 3p> = -0.7321E-06

1.0 - <4p 4p> = -0.8272E-06

1.0 - <3d 3d> = -0.1415E-05

1.0 - <4d 4d> = 0.9545E-06

<1s 2s> = -0.3840E-01

<1s 3s> = -0.1138E-01

<2s 3s> = 0.1214E-02

<1s 4s> = 0.5183E-02

<2s 4s> = -0.8758E-03

<3s 4s> = -0.7872E-02

<2p 3p> = -0.6854E-03

<2p 4p> = -0.4049E-03

<3p 4p> = -0.8378E-02

<3d 4d> = -0.2473E-02

RETURN