RETURN

(3p 6 ) 1 S       Z=22       Ti 4+

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
1 1s 22.759926 0.908588 -0.405868 -0.156872
2 2s 19.457138 -0.059105 -0.116550 -0.065564
3 2s 8.987224 0.196701 0.958010 0.488262
4 3s 27.940204 0.071383 -0.029323 -0.009310
5 3s 6.629376 0.024305 0.102626 0.116064
6 3s 4.677110 -0.027280 -0.028747 -0.647351
7 3s 3.163603 -0.015042 0.070746 -0.586905
8 4s 10.678408 -0.021994 0.073165 0.091714
9 4s 1.855127 -0.005768 -0.007579 0.042533
10 4s 1.221676 0.006408 -0.020145 -0.024293
11 4s 0.840979 -0.000850 -0.009361 -0.023724
NORM 0.999999 1.000001 1.000002
< R > 0.080944 0.325873 0.968002
< R2 > 0.010917 0.147385 1.106292
< 1/R > 20.358110 5.765187 1.679189
< 1/R**2 > 873.663114 163.894982 25.405936
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 33.396880 0.003336 0.001007
2 2p 13.350157 0.335212 0.084851
3 2p 6.985993 0.433030 0.546213
4 2p 3.069333 0.016532 -0.977462
5 3p 10.763296 0.270339 0.011449
6 3p 2.580515 0.019161 -0.298454
7 3p 1.612055 -0.001806 0.042009
NORM 1.000001 1.000000
< R > 0.294150 1.024440
< R2 > 0.108275 1.224235
< 1/R > 4.413307 1.359871
< 1/R**2 > 27.022675 4.221438

***** TESTING *****

1.0 - <1s 1s> = 0.8017E-06

1.0 - <2s 2s> = -0.5706E-06

1.0 - <3s 3s> = -0.1731E-05

1.0 - <2p 2p> = -0.5537E-06

1.0 - <3p 3p> = -0.2476E-06

<1s 2s> = 0.1335E-02

<1s 3s> = -0.1173E-03

<2s 3s> = -0.6626E-03

<2p 3p> = -0.1369E-02

RETURN