RETURN

(5s 2 ) 1 S       Z=41       Nb 3+

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 41.655019 1.073143 0.350953 0.146003 0.056804
2 2s 35.478054 -0.457358 0.114503 0.078556 0.031676
3 2s 19.632908 0.160645 -0.966145 -0.535049 -0.216085
4 3s 51.654383 0.284858 0.034933 0.013467 0.005973
5 3s 14.311214 -0.056037 -0.083456 0.222417 0.080555
6 3s 7.924925 -0.025088 0.016578 0.819675 0.482936
7 4s 22.644610 0.030583 -0.156110 -0.194725 -0.081163
8 4s 4.904180 0.009124 -0.009727 -0.022495 -0.670788
9 4s 3.393323 -0.007821 0.008909 0.032959 -0.524046
10 5s 13.418983 0.033283 -0.013000 0.188624 0.074330
11 5s 2.208187 0.008848 -0.006790 -0.019475 0.013856
12 5s 1.394962 -0.035990 0.007078 -0.004259 -0.003154
13 5s 1.249566 0.032492 -0.004657 0.002545 -0.013882
NORM 0.999999 0.999999 1.000002 1.000001
< R > 0.036513 0.157573 0.440819 1.156001
< R2 > 0.002428 0.029509 0.223883 1.513957
< 1/R > 42.221986 9.615444 3.283567 1.162196
< 1/R**2 > 3671.422522 396.786462 71.318887 11.209032
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 50.207953 0.080258 -0.004325 0.000765
2 2p 19.649163 0.284455 -0.431028 0.165266
3 3p 39.643107 0.176948 0.017818 -0.008848
4 3p 16.504941 0.496126 -0.075831 0.025029
5 3p 9.715642 -0.359049 0.639310 -0.254451
6 3p 7.166100 0.322974 0.478999 -0.255976
7 4p 33.847822 0.183013 0.008439 -0.004992
8 4p 4.847579 -0.186040 0.022180 0.522072
9 4p 3.230208 0.137940 0.000578 0.606828
10 4p 2.144858 -0.044966 -0.019167 0.029394
NORM 1.000000 1.000000 1.000001
< R > 0.138237 0.443475 1.278184
< R2 > 0.024962 0.229702 1.860585
< 1/R > 9.293361 3.112137 1.035521
< 1/R**2 > 118.737908 21.158515 3.134772
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 22.218244 0.018623 0.005474
2 3d 12.132708 0.409645 0.120830
3 3d 5.786800 0.358964 0.179241
4 3d 3.403217 -0.003397 -0.415974
5 4d 9.421451 0.309361 0.084369
6 4d 2.596767 0.010036 -0.506371
7 4d 1.652493 0.002418 -0.274254
8 4d 1.060543 -0.008493 0.017813
NORM 1.000000 1.000001
< R > 0.431888 1.698867
< R2 > 0.225136 3.359083
< 1/R > 2.855341 0.761945
< 1/R**2 > 10.382208 1.084280

***** TESTING *****

1.0 - <1s 1s> = 0.6428E-06

1.0 - <2s 2s> = 0.1126E-05

1.0 - <3s 3s> = -0.2232E-05

1.0 - <4s 4s> = -0.9979E-06

1.0 - <2p 2p> = -0.4547E-06

1.0 - <3p 3p> = 0.3356E-06

1.0 - <4p 4p> = -0.1132E-05

1.0 - <3d 3d> = 0.4921E-06

1.0 - <4d 4d> = -0.8169E-06

<1s 2s> = -0.2807E-01

<1s 3s> = 0.3676E-02

<2s 3s> = -0.1269E-02

<1s 4s> = 0.1874E-02

<2s 4s> = -0.3933E-03

<3s 4s> = -0.6352E-03

<2p 3p> = -0.1785E-02

<2p 4p> = -0.3276E-04

<3p 4p> = -0.6440E-02

<3d 4d> = -0.3103E-02

RETURN