RETURN

(3d 2 4s 2 ) 3 F       Z=22       Ti 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
1 1s 22.752730 0.955189 -0.289460 -0.107440 0.027880
2 2s 19.457053 -0.019842 -0.143040 -0.062470 0.016400
3 2s 8.985674 0.029704 1.012720 0.441580 -0.116150
4 3s 27.937944 0.065529 -0.009670 -0.004030 0.001110
5 3s 6.628516 0.018407 0.077430 0.098710 -0.031350
6 3s 4.676845 -0.014859 -0.004250 -0.588410 0.185360
7 3s 3.163257 0.005129 0.015180 -0.611290 0.168180
8 4s 10.677959 -0.019766 0.059170 0.085170 -0.024220
9 4s 1.855001 -0.003792 0.002750 -0.011310 -0.297520
10 4s 1.221688 0.004438 0.000630 -0.010720 -0.529600
11 4s 0.840977 -0.002154 -0.000100 -0.009500 -0.292550
NORM 1.000000 1.000012 0.999992 0.999992
< R > 0.069510 0.324800 1.013135 3.745460
< R2 > 0.006522 0.125632 1.195715 16.263674
< 1/R > 21.777730 4.606857 1.406605 0.349412
< 1/R**2 > 959.735964 89.762190 12.831691 0.929305
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 33.394770 0.003310 0.001020
2 2p 13.358530 0.338370 0.078850
3 2p 6.983470 0.433800 0.472210
4 2p 3.069700 0.007150 -0.866700
5 3p 10.761080 0.275350 0.019830
6 3p 2.580370 -0.000650 -0.342780
7 3p 1.611740 0.012300 -0.024220
NORM 1.000001 1.000010
< R > 0.290561 1.089746
< R2 > 0.104978 1.398343
< 1/R > 4.445321 1.259093
< 1/R**2 > 27.331775 3.556253
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 10.476030 0.016220
2 3d 5.235650 0.171050
3 3d 3.186210 0.373170
4 3d 1.927080 0.424390
5 3d 1.191630 0.176060
NORM 0.999996
< R > 1.469394
< R2 > 2.777291
< 1/R > 0.902850
< 1/R**2 > 1.119808

***** TESTING *****

1.0 - <1s 1s> = 0.5148E-07

1.0 - <2s 2s> = -0.1242E-04

1.0 - <2p 2p> = -0.1021E-05

1.0 - <3s 3s> = 0.8190E-05

1.0 - <3p 3p> = -0.9568E-05

1.0 - <4s 4s> = 0.8331E-05

1.0 - <3d 3d> = 0.4213E-05

<1s 2s> = -0.3583E-02

<1s 3s> = -0.1064E-02

<2s 3s> = -0.2878E-02

<2p 3p> = -0.2885E-02

<1s 4s> = 0.6392E-03

<2s 4s> = -0.7115E-02

<3s 4s> = 0.1824E-02

RETURN