
TY  - JOUR
A1  - Sheps, M 
A1  - Hacobian, S 
T1  - Criteria for assessing theoretically derived electric field gradient tensor components
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1977
VL  - 30
IS  - 9
SP  - 1869
EP  - 1874
KW  - 
UR  - https://doi.org/10.1071/CH9771869 
N2  - It is possible to set up an electric field gradient criteria scheme as an aid in assessing the quality of theoretically derived electric field gradient (EFG) tensor components characterized by a non-zero asymmetry parameter. The analysis draws attention to the importance of checking that the theoretically predicted coordinate axes assignments of the principal axes system (PAS) for the EFG tensor components respectively agree with the assignments of the experimental PAS. An application of the PAS-assignment-criterion shows that some well known LCAO MO based EFG approximation schemes when tested on the hydrazoic acid molecule possess a serious limitation, as evidenced by their failure to obey this criterion. 
ER  -

