RETURN

(4p 6 ) 1 S       Z=41       Nb 5+

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 41.654646 1.072905 0.350997 0.146119 0.058219
2 2s 35.478028 -0.456311 0.114237 0.078661 0.032863
3 2s 19.633524 0.156076 -0.966037 -0.535616 -0.221385
4 3s 51.655569 0.285642 0.035071 0.013459 0.005600
5 3s 14.310015 -0.058650 -0.083109 0.224066 0.085670
6 3s 7.920731 -0.025513 0.017420 0.818547 0.502796
7 4s 22.643384 0.038716 -0.156518 -0.195506 -0.086438
8 4s 4.906244 0.009487 -0.010496 -0.023184 -0.711308
9 4s 3.364250 -0.008609 0.009909 0.033079 -0.500002
10 5s 13.408610 0.033951 -0.013654 0.189439 0.070839
11 5s 2.216572 0.010896 -0.008272 -0.018717 0.044399
12 5s 1.387579 -0.043529 0.009774 -0.004488 -0.018037
13 5s 1.220445 0.040238 -0.007039 0.002297 -0.020131
NORM 1.000000 0.999999 0.999998 0.999999
< R > 0.036697 0.157601 0.440533 1.133179
< R2 > 0.003382 0.029776 0.223562 1.459746
< 1/R > 42.208047 9.615841 3.286009 1.188369
< 1/R**2 > 3669.886542 396.849059 71.427586 11.762595
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 50.227573 0.065288 -0.004953 -0.002806
2 2p 19.641085 0.430550 -0.425592 -0.170942
3 3p 39.633293 0.132182 0.016199 0.009707
4 3p 16.551522 0.400064 -0.078632 -0.020199
5 3p 9.724557 -0.246605 0.644099 0.271554
6 3p 7.212971 0.229135 0.475083 0.257544
7 4p 33.830454 0.135730 0.005802 0.002238
8 4p 4.890772 -0.141530 0.023946 -0.575800
9 4p 3.272532 0.114054 -0.002905 -0.592815
10 4p 2.179244 -0.044505 -0.016419 0.020787
NORM 1.000000 0.999999 1.000001
< R > 0.138078 0.443032 1.225766
< R2 > 0.024631 0.229044 1.699957
< 1/R > 9.292219 3.114888 1.080892
< 1/R**2 > 118.671424 21.193464 3.465566
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 22.217208 0.018603
2 3d 12.133076 0.410305
3 3d 5.786257 0.357377
4 3d 3.403213 -0.002533
5 4d 9.423000 0.310216
6 4d 2.596769 0.007653
7 4d 1.652481 0.002813
8 4d 1.060549 -0.007683
NORM 0.999999
< R > 0.431375
< R2 > 0.224312
< 1/R > 2.857561
< 1/R**2 > 10.395821

***** TESTING *****

1.0 - <1s 1s> = -0.4335E-06

1.0 - <2s 2s> = 0.5973E-06

1.0 - <3s 3s> = 0.2313E-05

1.0 - <4s 4s> = 0.6140E-06

1.0 - <2p 2p> = 0.4477E-06

1.0 - <3p 3p> = 0.1422E-05

1.0 - <4p 4p> = -0.9748E-06

1.0 - <3d 3d> = 0.1294E-05

<1s 2s> = -0.3030E-01

<1s 3s> = 0.4395E-02

<2s 3s> = -0.1267E-02

<1s 4s> = 0.2119E-02

<2s 4s> = -0.3512E-03

<3s 4s> = -0.1118E-02

<2p 3p> = -0.1126E-02

<2p 4p> = 0.4079E-02

<3p 4p> = -0.6975E-03

RETURN