[Wien] EFG Tensors in Wien

[Travis Sefzik]

When the EFG is reported, exactly what frame is this in (ie,  
cartesian, crystal??).

Below is the out put from one of my calculations:

------------------------------------------------------------------------ 
-------------------
        ATOMNUMBER= 11 O          VCOUL-ZERO = -0.10629E+01
:EFG011:                        EFG         =   -14.63386   *10**21   
V / m**2
                                V20  TOT/SRF=     8.89696     0.90340
                                V22  TOT/SRF=     1.89610     0.13598
                                V22M TOT/SRF=     5.83815     1.15771
                                V21  TOT/SRF=    -3.09047     0.13162
                                V21M TOT/SRF=     8.94946     1.47498

              -3.24056    5.83815   -3.09047        0.54444     
0.00000    0.00000
               5.83815   -7.03277    8.94946        0.00000   
-14.63386    0.00000
              -3.09047    8.94946   10.27332        0.00000     
0.00000   14.08942

          MAIN DIRECTIONS OF THE EFG   1.0000 -0.6311 -0.0392
                                                                         
    0.5491  1.0000  0.4129
                                                                         
   -0.1874 -0.4376  1.0000
------------------------------------------------------------------------ 
-----------------------


Can anybody confirm that:

The first block (at the top) is the EFG in spherical coordinates  
(what is the second column?),

Middle block (matrix on the left) is a symmetric cartesian tensor,
Middle block (matrix on right) is a diagonalized cartesian tensor,

The bottom matrix (main directions) I don't quite understand (and was  
hoping that somebody could clarify exactly what this was for me).




I ask this as I am trying to describe the EFG in cartesian space and  
am unsure if I need to transform the EFG from crystal to Cartesian  
space.


Thanks,

-Travis



---
Travis Sefzik
Chemistry Department
The Ohio State University
100 W. 18th Ave.
Columbus, OH 43210

phone: (614) 292-8064
fax: (614) 292-0559
email: tsefzik at chemistry.ohio-state.edu
home: www.chemistry.ohio-state.edu/~tsefzik