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Issue 33, 2012
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Continuous symmetry measures of irreducible representations: application to molecular orbitals

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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.

Graphical abstract: Continuous symmetry measures of irreducible representations: application to molecular orbitals

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Publication details

The article was received on 10 May 2012, accepted on 30 May 2012 and first published on 25 Jul 2012


Article type: Paper
DOI: 10.1039/C2CP41506B
Citation: Phys. Chem. Chem. Phys., 2012,14, 11816-11823
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    Continuous symmetry measures of irreducible representations: application to molecular orbitals

    P. Alemany, D. Casanova and S. Álvarez, Phys. Chem. Chem. Phys., 2012, 14, 11816
    DOI: 10.1039/C2CP41506B

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