RETURN

(4s 1 ) 2 S       Z=19       K 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 16.953120 1.179368 -0.347840 -0.119080 0.021790
2 2s 23.731019 -0.134941 -0.012530 -0.007250 0.001490
3 2s 6.771964 0.002236 1.158690 0.468000 -0.089660
4 3s 20.466225 -0.070201 -0.028170 -0.014540 0.002890
5 3s 4.008888 -0.029141 0.029610 -0.406350 0.095350
6 3s 2.412450 -0.024908 0.000940 -0.564300 0.104540
7 4s 8.431073 0.014891 -0.093160 0.031810 -0.008760
8 4s 3.793765 0.042287 -0.004250 -0.184070 0.045720
9 4s 1.431917 0.009044 -0.002920 -0.007060 -0.171840
10 4s 0.946630 -0.008453 -0.000620 0.002000 -0.517830
11 4s 0.664613 0.003888 -0.000300 -0.000720 -0.401610
NORM 0.999999 0.999995 0.999999 1.000006
< R > 0.081560 0.385804 1.268860 5.224015
< R2 > 0.009085 0.177020 1.863816 31.315552
< 1/R > 18.646485 3.861962 1.103283 0.237704
< 1/R**2 > 705.436786 63.030191 7.734928 0.304061
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 26.204400 0.002980 0.000960
2 2p 11.101380 0.368130 0.081890
3 2p 5.609020 0.380220 0.397110
4 2p 2.437400 0.006110 -0.769190
5 3p 8.715620 0.307480 0.020400
6 3p 1.970200 0.001170 -0.403800
7 3p 1.318400 0.000720 -0.039710
NORM 0.999770 1.000011
< R > 0.349590 1.434566
< R2 > 0.151379 2.436004
< 1/R > 3.701812 0.947485
< 1/R**2 > 19.027836 2.016106

***** TESTING *****

1.0 - <1s 1s> = 0.5413E-06

1.0 - <2s 2s> = 0.5320E-05

1.0 - <3s 3s> = 0.8266E-06

1.0 - <4s 4s> = -0.6221E-05

1.0 - <2p 2p> = 0.2305E-03

1.0 - <3p 3p> = -0.1053E-04

<1s 2s> = 0.2406E-02

<1s 3s> = -0.1622E-02

<2s 3s> = 0.3833E-02

<1s 4s> = -0.1425E-03

<2s 4s> = 0.3985E-02

<3s 4s> = -0.2165E-03

<2p 3p> = 0.1002E-02

RETURN