The diatomics-in-molecules (DIM) method is a technique for computing approximate electronic energies of polyatomic molecules from known information about their constituent diatomic and atomic fragments. The method bears a resemblance to the early semiempirical schemes of London(1) and Eyring and Polanyi,(2) and it could be considered a natural outgrowth of Moffitt’s atoms-in-molecules procedure.(3) Although still in the development and testing stage, DIM has already proved far more powerful than its predecessors. Its combination of simplicity, rigor of formulation, generality, and wide applicability may be unmatched in quantum chemistry. Unfortunately, its reliability and accuracy are at present uncertain. The method has produced some dramatic quantitative triumphs, and some equally dramatic failures. But there are hopeful indications that with improved procedures for implementation and systematic documentation of results, DIM will develop into a practical, quantitatively accurate predictive technique for investigating the electronic structure of polyatomic molecules.


Potential Energy Surface Internuclear Separation Polyatomic System Fragment Information Semiempirical Theory 


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Copyright information

© Plenum Press, New York 1977

Authors and Affiliations

  • John C. Tully
    • 1
  1. 1.Bell LaboratoriesMurray HillUSA

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