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Issue 47, 2010
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Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function

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Abstract

A scheme to quantify the symmetry content of the electronic wave function and molecular orbitals for arbitrary molecules is developed within the formalism of Continuous Symmetry Measures (CSMs). After defining the symmetry operation expectation values (SOEVs) as the key quantity to gauge the symmetry content of molecular wavefunctions, we present the working equations to be implemented in order to carry out real calculations using standard quantum chemistry software. The potentialities of a symmetry analysis using this new method are shown by means of some illustrative examples such as the changes induced in the molecular orbitals of a diatomic molecule by an electronegativity perturbation, the breaking of orbital symmetry along the dissociation path of the H2 molecule, the changes in the molecular orbitals upon a geometrical distortion of the benzene molecule, and the inversion symmetry content in the different spin states of the [Fe(CH3)4]2− complex.

Graphical abstract: Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function

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Article information


Submitted
27 Jul 2010
Accepted
29 Sep 2010
First published
26 Oct 2010

Phys. Chem. Chem. Phys., 2010,12, 15523-15529
Article type
Paper

Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function

D. Casanova and P. Alemany, Phys. Chem. Chem. Phys., 2010, 12, 15523
DOI: 10.1039/C0CP01326A

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