Maximum overlap symmetry orbitals

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19 Scopus citations


Based on the principle of maximum overlap, a new simple method is suggested for constructing the symmetry orbitals of arbitrary molecules and the delocalized molecular orbitals of molecules that do not involve the rings with an odd number of atoms. All these orbitals, called “maximum overlap symmetry orbitals,” are determined by an extended maximum overlap criterion and form the bases for the irreducible representations of the molecular point symmetry group. The theoretical analysis and the numerical results show that the obtained molecular orbitals are close to those obtained from the customary LCAO method, and calculation by the proposed method requires less computing time than does the LCAO method, thus illustrating a fact that the method is not only a reasonable approximation of the LCAO method, but simpler and feasible in large molecular systems.

Original languageEnglish
Pages (from-to)729-746
Number of pages18
JournalInternational Journal of Quantum Chemistry
Issue number5
StatePublished - May 1991

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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