RETURN

(3p 6 ) 1 S       Z=18       Ar 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
1 1s 25.586450 0.335300 0.066390 0.033830
2 1s 15.632150 0.517230 -0.495590 -0.186290
3 2s 22.383880 0.175950 0.051900 0.026810
4 2s 10.530180 -0.004570 -0.015080 0.008610
5 2s 7.053760 0.027350 0.823650 0.124480
6 2s 5.411980 -0.013960 0.292240 0.381540
7 3s 46.712650 -0.003900 0.001110 0.000040
8 3s 3.798490 -0.003490 -0.000330 -0.382780
9 3s 2.549650 0.011240 0.007530 -0.591510
10 3s 1.796630 -0.007100 0.008050 -0.225780
NORM 1.000012 1.000006 0.999988
< R > 0.086079 0.411879 1.414020
< R2 > 0.010037 0.202205 2.328173
< 1/R > 17.636506 3.615573 0.984620
< 1/R**2 > 629.472029 55.290799 6.099670
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 26.635780 0.001570 0.001500
2 2p 12.733680 -0.119830 -0.042980
3 2p 7.304210 -0.500020 -0.098580
4 2p 5.334720 -0.426260 -0.193460
5 3p 20.776670 0.011560 0.006120
6 3p 3.317100 -0.005900 0.366610
7 3p 2.094700 -0.000920 0.525840
8 3p 1.378000 -0.001100 0.249780
NORM 1.000016 1.000013
< R > 0.375224 1.661429
< R2 > 0.174559 3.307240
< 1/R > 3.457198 0.818607
< 1/R**2 > 16.636618 1.509127

***** TESTING *****

1.0 - <1s 1s> = -0.1231E-04

1.0 - <2s 2s> = -0.5939E-05

1.0 - <2p 2p> = -0.1607E-04

1.0 - <3s 3s> = 0.1174E-04

1.0 - <3p 3p> = -0.1266E-04

<1s 2s> = 0.4355E-03

<1s 3s> = -0.1780E-02

<2s 3s> = -0.2434E-02

<2p 3p> = 0.4409E-03

RETURN