Pseudosymmetry analysis of molecular orbitals (pages 1321–1331)
David Casanova, Pere Alemany, Andrés Falceto, Abel Carreras and Santiago Alvarez
Version of Record online: 22 FEB 2013 | DOI: 10.1002/jcc.23257
The classical treatment of molecular symmetry, successful in explaining many aspects of the properties and reactivity of molecules, is helpless in those cases with an approximate symmetry. Crystallographers and chemists often use the terms “pseudosymmetry,” “approximate symmetry,” and “quasisymmetry.” The pseudosymmetry concept is rigorously defined for the analysis of pseudosymmetry properties of molecular orbitals by means of a simple decomposition in pseudosymmetry irreducible representations.