Continuous symmetry measures of irreducible representations: application to molecular orbitals.

Abstract

The formalism of continuous symmetry measures is extended to describe the extent to which a function, such as a molecular orbital, transforms under the symmetry operations of a given point group according to each irreducible representation of this group. For distorted molecules we are able to calculate the degree to which any molecular orbital transforms… (More)
DOI: 10.1039/c2cp41506b