RETURN

(3p 6 ) 1 S       Z=23       V 5+

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 23.746577 0.898161 -0.433794 -0.182745
2 2s 20.288397 -0.079491 -0.115587 -0.071309
3 2s 9.483370 0.240725 0.951386 0.539448
4 3s 29.163200 0.075332 -0.033099 -0.012180
5 3s 6.950282 0.053498 0.085076 0.117753
6 3s 4.914995 -0.058654 0.027422 -0.713682
7 3s 3.329551 -0.001483 0.063971 -0.529160
8 4s 11.290442 -0.033213 0.055651 0.101505
9 4s 1.956789 -0.012793 -0.002868 0.056224
10 4s 1.274412 0.011227 -0.007046 -0.040107
11 4s 0.871470 0.001889 -0.003476 -0.020025
NORM 1.000001 1.000000 0.999999
< R > 0.081494 0.311840 0.890395
< R2 > 0.012391 0.127539 0.950557
< 1/R > 20.827657 6.407592 1.974639
< 1/R**2 > 927.665644 204.682059 36.889311
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 1p 23.721078 0.002390 0.001011
2 2p 20.293086 0.029084 0.091782
3 2p 9.650006 0.859877 0.614567
4 3p 29.143390 0.009710 -1.042341
5 3p 6.935145 0.090743 0.009990
6 3p 4.918288 0.101143 -0.258854
7 3p 3.338040 -0.028353 0.050160
NORM 1.000000 1.000000
< R > 0.283987 0.932691
< R2 > 0.101454 1.021648
< 1/R > 4.600008 1.551031
< 1/R**2 > 29.503951 5.659130

***** TESTING *****

1.0 - <1s 1s> = -0.6329E-06

1.0 - <2s 2s> = -0.3096E-06

1.0 - <3s 3s> = 0.1198E-05

1.0 - <2p 2p> = -0.1787E-07

1.0 - <3p 3p> = -0.1044E-06

<1s 2s> = 0.1019E-02

<1s 3s> = -0.1550E-03

<2s 3s> = -0.9149E-03

<2p 3p> = 0.1467E-01

RETURN