Determination Electric-field Gradients For Other Isotopomers
The quantum-chemical calculation of the electric-field gradient tensor supplies in a first step the corresponding tensor for the main (or specified) isotopomer. With this it is meant that the computed tensor refers to the principal axis system of this isotopomer. However, often one is interested also in the corresponding data for other isotopomers. No calculation is required for this purpose, as only a transformation of the efg tensor computed for a given isotopomer into the principal axis system of the desired isotopomer is needed. While this transformation might be considered somewhat akward to carry out, the module xefgsio facilitates such a conversion.
The input data (file INPUT) consists of the following:
title Zmatrices as to be used in the actual calculation
information on the isotopomers considered. This consists of the header ISOTOPOMERS, the number of istopomers (including the one the calculation had to be performed) and for each isotopomers the mass numbers
efg tensor for the first isotopomer; each row consists here of the xx, xy, xz, yy, yz, and zz values. The order of the atoms needs to be the same as in the supplied Zmatrices. Dummy atoms are here ignored.
The efg tensors for the other isotopomers are then obtained by simply calling xefgiso