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What is Symmetry Analysis in Quantum Chemistry about?

This document discusses a new method for quantifying the symmetry content of the electronic structure and molecular orbitals of molecules. The method uses continuous symmetry measures to analyze symmetry operation expectation values calculated from the electronic wave function. The paper presents the working equations needed to implement this analysis using standard quantum chemistry software. It then applies the new method to examples that illustrate how molecular orbital symmetry changes with perturbation

Author

Neven Knezevic

Language

EN