title: 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 with respect to the irreducible representations of the pseudosymmetry group that is valid for a higher symmetry, idealized geometry, showing which irreducible representations participate in each molecular orbital upon symmetry loss in the geometry of the nuclear framework.
authors: Departament de Química Física, Universitat de Barcelona, Barcelona, Spain. p.alemany@ub.edu
authors: Pere
authors: P
authors: Alemany
authors: David
authors: D
authors: Casanova
authors: Santiago
authors: S
authors: Alvarez