论文信息 - Mobile Bond Orders in Conjugated Systems

Mobile Bond Orders in Conjugated Systems

A comparative study is made of the following bond orders: MO bond orders of Coulson, MO bond orders of Mulliken, MO bond populations of Platt‐Ruedenberg‐Scherr, VB bond orders of Pauling. The comparison is carried through on the basis of theoretical derivations and on the basis of numerical calculations for a large number of molecules. The main results are: an accurate functional connection between the Coulson and Mulliken bond orders; the characterization of a new type of bond order based on bond populations, and related linearly to bond lengths; a MO expression for VB bond orders.

Klaus Ruedenberg | Norman S. Ham | K. Ruedenberg | N. S. Ham

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